(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid

C16H24N2O3 — CID 7003826

IUPAC(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
SMILESCCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-2-3-4-8-11-17-16(21)18-14(15(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1
InChIKeyVAIREBHXLZPVSD-CQSZACIVSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds9

About (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid

(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 7003826) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID7003826
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
SMILESCCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-2-3-4-8-11-17-16(21)18-14(15(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1
InChIKeyVAIREBHXLZPVSD-CQSZACIVSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
CID 10456550
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid (CID 7003826) is (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid is CCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is VAIREBHXLZPVSD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-4-8-11-17-16(21)18-14(15(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1.
What are the key properties of (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid?
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 7003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).