anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate

C19H31N3O4 — CID 133120887

IUPACanilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](NCCO)C(C)C)C(=O)ONc1ccccc1
InChIInChI=1S/C19H31N3O4/c1-13(2)12-16(19(25)26-22-15-8-6-5-7-9-15)21-18(24)17(14(3)4)20-10-11-23/h5-9,13-14,16-17,20,22-23H,10-12H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyFIIVKTTWIVWFHF-IAGOWNOFSA-N
MW365.47 g/mol
LogP1.69
Rot. Bonds11

About anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate

anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 133120887) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameanilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
PubChem CID133120887
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Nameanilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](NCCO)C(C)C)C(=O)ONc1ccccc1
InChIInChI=1S/C19H31N3O4/c1-13(2)12-16(19(25)26-22-15-8-6-5-7-9-15)21-18(24)17(14(3)4)20-10-11-23/h5-9,13-14,16-17,20,22-23H,10-12H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyFIIVKTTWIVWFHF-IAGOWNOFSA-N
XLogP1.69
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-[(3-amino-3-oxopropyl)amino]-3-methylbutanoyl]amino]-4-methyl-N-phenylpentanamide
CID 129407669
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10249027
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 173422143
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 11513025
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70469891

Frequently Asked Questions

What is the IUPAC name of anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate (CID 133120887) is anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)[C@H](NCCO)C(C)C)C(=O)ONc1ccccc1.
What is the InChIKey of anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is FIIVKTTWIVWFHF-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)12-16(19(25)26-22-15-8-6-5-7-9-15)21-18(24)17(14(3)4)20-10-11-23/h5-9,13-14,16-17,20,22-23H,10-12H2,1-4H3,(H,21,24)/t16-,17-/m1/s1.
What are the key properties of anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?
anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 365.47 g/mol, XLogP of 1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 133120887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).