(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid

C13H16N2O6 — CID 22820845

IUPAC(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid
SMILESNCCC(=O)N(C(=O)OCc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C13H16N2O6/c14-7-6-10(16)15(11(17)12(18)19)13(20)21-8-9-4-2-1-3-5-9/h1-5,11,17H,6-8,14H2,(H,18,19)/t11-/m0/s1
InChIKeyBJYYWKBRXQLRSO-NSHDSACASA-N
MW296.28 g/mol
LogP-0.10
Rot. Bonds6

About (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid

(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid (PubChem CID 22820845) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid
PubChem CID22820845
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid
SMILESNCCC(=O)N(C(=O)OCc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C13H16N2O6/c14-7-6-10(16)15(11(17)12(18)19)13(20)21-8-9-4-2-1-3-5-9/h1-5,11,17H,6-8,14H2,(H,18,19)/t11-/m0/s1
InChIKeyBJYYWKBRXQLRSO-NSHDSACASA-N
XLogP-0.10
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
benzyl N,N-dimethylcarbamate
CID 12963450
2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate
CID 70284264
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl 2-amino-2-hydroxyacetate
CID 123342440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid (CID 22820845) is (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid is NCCC(=O)N(C(=O)OCc1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid?
The InChIKey is BJYYWKBRXQLRSO-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O6/c14-7-6-10(16)15(11(17)12(18)19)13(20)21-8-9-4-2-1-3-5-9/h1-5,11,17H,6-8,14H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid?
(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid has a molecular weight of 296.28 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid is sourced from PubChem (CID 22820845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).