propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

C19H23ClN2O3 — CID 67972624

IUPACpropan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCC(C)OC(=O)[C@@H](O)CN(N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H23ClN2O3/c1-13(2)25-19(24)18(23)12-22(21)11-14-6-8-15(9-7-14)16-4-3-5-17(20)10-16/h3-10,13,18,23H,11-12,21H2,1-2H3/t18-/m0/s1
InChIKeyJNNGWEVQMUTFSZ-SFHVURJKSA-N
MW362.86 g/mol
LogP3.00
Rot. Bonds7

About propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 67972624) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
PubChem CID67972624
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Namepropan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCC(C)OC(=O)[C@@H](O)CN(N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H23ClN2O3/c1-13(2)25-19(24)18(23)12-22(21)11-14-6-8-15(9-7-14)16-4-3-5-17(20)10-16/h3-10,13,18,23H,11-12,21H2,1-2H3/t18-/m0/s1
InChIKeyJNNGWEVQMUTFSZ-SFHVURJKSA-N
XLogP3.00
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
(2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 71744724
propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972331
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972807
[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 158551672
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 123806863

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The IUPAC name of propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 67972624) is propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is CC(C)OC(=O)[C@@H](O)CN(N)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The InChIKey is JNNGWEVQMUTFSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-13(2)25-19(24)18(23)12-22(21)11-14-6-8-15(9-7-14)16-4-3-5-17(20)10-16/h3-10,13,18,23H,11-12,21H2,1-2H3/t18-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 362.86 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).