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

C14H19N3O4 — CID 61201697

IUPAC(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
SMILESCC(=O)NCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-10(18)15-7-8-16-14(21)17-12(13(19)20)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)/t12-/m0/s1
InChIKeyNVRFEIVMBVKSKD-LBPRGKRZSA-N
MW293.32 g/mol
LogP0.12
Rot. Bonds7

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

(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 61201697) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID61201697
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
SMILESCC(=O)NCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-10(18)15-7-8-16-14(21)17-12(13(19)20)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)/t12-/m0/s1
InChIKeyNVRFEIVMBVKSKD-LBPRGKRZSA-N
XLogP0.12
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
CID 106437205
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid (CID 61201697) is (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid is CC(=O)NCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is NVRFEIVMBVKSKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(18)15-7-8-16-14(21)17-12(13(19)20)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid?
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 61201697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).