(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid

C11H14N2O4 — CID 71407773

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid
SMILESC[C@H](N)C(=O)N[C@@H](Oc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/t7-,10-/m0/s1
InChIKeyRCNCJBYGIWTWTB-XVKPBYJWSA-N
MW238.24 g/mol
LogP-0.06
Rot. Bonds5

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid (PubChem CID 71407773) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid
PubChem CID71407773
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid
SMILESC[C@H](N)C(=O)N[C@@H](Oc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/t7-,10-/m0/s1
InChIKeyRCNCJBYGIWTWTB-XVKPBYJWSA-N
XLogP-0.06
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-2-phenoxyacetic acid
CID 150857951
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
(2S)-2-amino-N-(2-amino-2-oxo-1-phenylethyl)propanamide
CID 119276132
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
(2S)-2-amino-N-(1-phenylmethoxypropan-2-yl)propanamide;hydrochloride
CID 119335271
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
2-[(3-methyl-2-phenoxybutanoyl)amino]propanoic acid
CID 82042687
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 43699540
2-phenoxypropanoic acid;hydrofluoride
CID 161153787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid (CID 71407773) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid is C[C@H](N)C(=O)N[C@@H](Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid?
The InChIKey is RCNCJBYGIWTWTB-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid has a molecular weight of 238.24 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenoxyacetic acid is sourced from PubChem (CID 71407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).