(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid

C14H18N2O5 — CID 70045561

IUPAC(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
SMILESCC(=O)NCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-10(17)15-7-8-21-14(20)16-12(13(18)19)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,17)(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyABWLLAZLJXREAX-LBPRGKRZSA-N
MW294.31 g/mol
LogP0.54
Rot. Bonds7

About (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid

(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid (PubChem CID 70045561) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
PubChem CID70045561
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
SMILESCC(=O)NCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-10(17)15-7-8-21-14(20)16-12(13(18)19)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,17)(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyABWLLAZLJXREAX-LBPRGKRZSA-N
XLogP0.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic 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

(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54349574
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid (CID 70045561) is (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid is CC(=O)NCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid?
The InChIKey is ABWLLAZLJXREAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(17)15-7-8-21-14(20)16-12(13(18)19)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,17)(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid?
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 70045561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).