(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate

C13H17N2O3- — CID 2016663

IUPAC(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
SMILESCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1
InChIKeyDJYYEGQGCTVFCB-NSHDSACASA-M
MW249.29 g/mol
LogP0.06
Rot. Bonds6

About (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate

(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate (PubChem CID 2016663) has the molecular formula C13H17N2O3- and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
PubChem CID2016663
Molecular FormulaC13H17N2O3-
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
SMILESCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1
InChIKeyDJYYEGQGCTVFCB-NSHDSACASA-M
XLogP0.06
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 7602326
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 6956485
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-(propylcarbamoylamino)propanamide
CID 110673292
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate?
The IUPAC name of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate (CID 2016663) is (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate.
What is the SMILES notation for (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate?
The canonical SMILES for (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate is CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate?
The InChIKey is DJYYEGQGCTVFCB-NSHDSACASA-M. The full InChI is InChI=1S/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate?
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate has a molecular weight of 249.29 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(propylcarbamoylamino)propanoate is sourced from PubChem (CID 2016663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).