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

C16H22N2O3 — CID 104902528

IUPAC(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCCCC1CC1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c19-15(20)14(11-13-5-2-1-3-6-13)18-16(21)17-10-4-7-12-8-9-12/h1-3,5-6,12,14H,4,7-11H2,(H,19,20)(H2,17,18,21)/t14-/m1/s1
InChIKeyBTCQBAXUFLTWGX-CQSZACIVSA-N
MW290.36 g/mol
LogP2.17
Rot. Bonds8

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

(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 104902528) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID104902528
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCCCC1CC1)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c19-15(20)14(11-13-5-2-1-3-6-13)18-16(21)17-10-4-7-12-8-9-12/h1-3,5-6,12,14H,4,7-11H2,(H,19,20)(H2,17,18,21)/t14-/m1/s1
InChIKeyBTCQBAXUFLTWGX-CQSZACIVSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.17
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

(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
2-amino-N-(3-cyclopropylpropyl)-3-phenylpropanamide
CID 113264265
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid (CID 104902528) is (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid is O=C(NCCCC1CC1)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is BTCQBAXUFLTWGX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)14(11-13-5-2-1-3-6-13)18-16(21)17-10-4-7-12-8-9-12/h1-3,5-6,12,14H,4,7-11H2,(H,19,20)(H2,17,18,21)/t14-/m1/s1.
What are the key properties of (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid?
(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 104902528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).