2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid

C12H15N3O5 — CID 71405636

IUPAC2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
SMILESC[C@H](N)C(=O)N(CC(=O)O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-8(13)12(18)14(7-11(16)17)6-9-4-2-3-5-10(9)15(19)20/h2-5,8H,6-7,13H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyDHKUTHFXYNELOK-QMMMGPOBSA-N
MW281.27 g/mol
LogP0.36
Rot. Bonds6

About 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid

2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid (PubChem CID 71405636) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
PubChem CID71405636
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
SMILESC[C@H](N)C(=O)N(CC(=O)O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-8(13)12(18)14(7-11(16)17)6-9-4-2-3-5-10(9)15(19)20/h2-5,8H,6-7,13H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyDHKUTHFXYNELOK-QMMMGPOBSA-N
XLogP0.36
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic 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

2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid (CID 71405636) is 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid is C[C@H](N)C(=O)N(CC(=O)O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is DHKUTHFXYNELOK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8(13)12(18)14(7-11(16)17)6-9-4-2-3-5-10(9)15(19)20/h2-5,8H,6-7,13H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid?
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 71405636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).