(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine

C44H66I2N6O14 — CID 159843741

IUPAC(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine
SMILESCC(=O)C[C@H](CO)C(=O)NCc1ccccc1.COC(=O)[C@H](N)CO.COCC(CC(C)=O)C(=O)NCc1ccccc1.II.N[C@H](CO)C(=O)NCc1ccccc1.N[C@H](CO)C(=O)O
InChIInChI=1S/C14H19NO3.C13H17NO3.C10H14N2O2.C4H9NO3.C3H7NO3.I2/c1-11(16)8-13(10-18-2)14(17)15-9-12-6-4-3-5-7-12;1-10(16)7-12(9-15)13(17)14-8-11-5-3-2-4-6-11;11-9(7-13)10(14)12-6-8-4-2-1-3-5-8;1-8-4(7)3(5)2-6;4-2(1-5)3(6)7;1-2/h3-7,13H,8-10H2,1-2H3,(H,15,17);2-6,12,15H,7-9H2,1H3,(H,14,17);1-5,9,13H,6-7,11H2,(H,12,14);3,6H,2,5H2,1H3;2,5H,1,4H2,(H,6,7);/t;12-;9-;3-;2-;/m.1111./s1
InChIKeyNPAGHNJPSSPMSK-ZULBQGEOSA-N
MW1156.85 g/mol
LogP0.70
Rot. Bonds21

About (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine

(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine (PubChem CID 159843741) has the molecular formula C44H66I2N6O14 and a molecular weight of 1156.85 g/mol. Its IUPAC name is (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine.

Molecular Properties

Compound Name(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine
PubChem CID159843741
Molecular FormulaC44H66I2N6O14
Molecular Weight1156.85 g/mol
Exact Mass1156.27
IUPAC Name(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine
SMILESCC(=O)C[C@H](CO)C(=O)NCc1ccccc1.COC(=O)[C@H](N)CO.COCC(CC(C)=O)C(=O)NCc1ccccc1.II.N[C@H](CO)C(=O)NCc1ccccc1.N[C@H](CO)C(=O)O
InChIInChI=1S/C14H19NO3.C13H17NO3.C10H14N2O2.C4H9NO3.C3H7NO3.I2/c1-11(16)8-13(10-18-2)14(17)15-9-12-6-4-3-5-7-12;1-10(16)7-12(9-15)13(17)14-8-11-5-3-2-4-6-11;11-9(7-13)10(14)12-6-8-4-2-1-3-5-8;1-8-4(7)3(5)2-6;4-2(1-5)3(6)7;1-2/h3-7,13H,8-10H2,1-2H3,(H,15,17);2-6,12,15H,7-9H2,1H3,(H,14,17);1-5,9,13H,6-7,11H2,(H,12,14);3,6H,2,5H2,1H3;2,5H,1,4H2,(H,6,7);/t;12-;9-;3-;2-;/m.1111./s1
InChIKeyNPAGHNJPSSPMSK-ZULBQGEOSA-N
XLogP0.70
TPSA353.25 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.85
LogP ≤ 50.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine with MolForge

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Related Compounds

(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;(2R)-2-(hydroxymethyl)-4-oxopentanoic acid;(2R)-2-(methoxymethyl)-4-oxopentanoic acid
CID 160800374
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027
N-benzyl-2-(chloromethyl)-3-methoxypropanamide
CID 143985847
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide
CID 161219448
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(methoxymethyl)-4-oxopentanamide
CID 58115535
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine?
The IUPAC name of (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine (CID 159843741) is (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine.
What is the SMILES notation for (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine?
The canonical SMILES for (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine is CC(=O)C[C@H](CO)C(=O)NCc1ccccc1.COC(=O)[C@H](N)CO.COCC(CC(C)=O)C(=O)NCc1ccccc1.II.N[C@H](CO)C(=O)NCc1ccccc1.N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine?
The InChIKey is NPAGHNJPSSPMSK-ZULBQGEOSA-N. The full InChI is InChI=1S/C14H19NO3.C13H17NO3.C10H14N2O2.C4H9NO3.C3H7NO3.I2/c1-11(16)8-13(10-18-2)14(17)15-9-12-6-4-3-5-7-12;1-10(16)7-12(9-15)13(17)14-8-11-5-3-2-4-6-11;11-9(7-13)10(14)12-6-8-4-2-1-3-5-8;1-8-4(7)3(5)2-6;4-2(1-5)3(6)7;1-2/h3-7,13H,8-10H2,1-2H3,(H,15,17);2-6,12,15H,7-9H2,1H3,(H,14,17);1-5,9,13H,6-7,11H2,(H,12,14);3,6H,2,5H2,1H3;2,5H,1,4H2,(H,6,7);/t;12-;9-;3-;2-;/m.1111./s1.
What are the key properties of (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine?
(2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine has a molecular weight of 1156.85 g/mol, XLogP of 0.70, 21 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-benzyl-3-hydroxypropanamide;(2R)-2-amino-3-hydroxypropanoic acid;(2R)-N-benzyl-2-(hydroxymethyl)-4-oxopentanamide;(2R)-N-benzyl-2-(methoxymethyl)-4-oxopentanamide;methyl (2R)-2-amino-3-hydroxypropanoate;molecular iodine is sourced from PubChem (CID 159843741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).