2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride

C13H17Cl2NO3 — CID 87484459

IUPAC2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)Cl.Cl
InChIInChI=1S/C13H16ClNO3.ClH/c1-9(12(14)16)15-11(13(17)18)8-7-10-5-3-2-4-6-10;/h2-6,9,11,15H,7-8H2,1H3,(H,17,18);1H/t9-,11?;/m0./s1
InChIKeyMRTWDWVJATWMAG-QMOSYVFLSA-N
MW306.19 g/mol
LogP2.24
Rot. Bonds7

About 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride

2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 87484459) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
PubChem CID87484459
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)Cl.Cl
InChIInChI=1S/C13H16ClNO3.ClH/c1-9(12(14)16)15-11(13(17)18)8-7-10-5-3-2-4-6-10;/h2-6,9,11,15H,7-8H2,1H3,(H,17,18);1H/t9-,11?;/m0./s1
InChIKeyMRTWDWVJATWMAG-QMOSYVFLSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
2-methyl-4-phenylbutanoic acid
CID 66896591
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703
4-phenyl-2-(propan-2-ylamino)butanamide
CID 62881281

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride (CID 87484459) is 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)Cl.Cl.
What is the InChIKey of 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The InChIKey is MRTWDWVJATWMAG-QMOSYVFLSA-N. The full InChI is InChI=1S/C13H16ClNO3.ClH/c1-9(12(14)16)15-11(13(17)18)8-7-10-5-3-2-4-6-10;/h2-6,9,11,15H,7-8H2,1H3,(H,17,18);1H/t9-,11?;/m0./s1.
What are the key properties of 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 306.19 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 87484459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).