(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid

C14H17ClN2O5 — CID 70558855

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
SMILESC[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@H](CCl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c1-9(16)12(18)17(11(7-15)13(19)20)14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,16H2,1H3,(H,19,20)/t9-,11+/m0/s1
InChIKeyLAHMEORHPLAGFP-GXSJLCMTSA-N
MW328.75 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid (PubChem CID 70558855) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
PubChem CID70558855
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
SMILESC[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@H](CCl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c1-9(16)12(18)17(11(7-15)13(19)20)14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,16H2,1H3,(H,19,20)/t9-,11+/m0/s1
InChIKeyLAHMEORHPLAGFP-GXSJLCMTSA-N
XLogP1.19
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid 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

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 70401379
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54205679
(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl N,N-dimethylcarbamate
CID 12963450
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid (CID 70558855) is (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid is C[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@H](CCl)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid?
The InChIKey is LAHMEORHPLAGFP-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-9(16)12(18)17(11(7-15)13(19)20)14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,16H2,1H3,(H,19,20)/t9-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid has a molecular weight of 328.75 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid is sourced from PubChem (CID 70558855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).