2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid

C16H24N2O3 — CID 61481285

IUPAC2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
SMILESCC(C)(C)CCNC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)9-10-17-15(21)18-13(14(19)20)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeySQOIRSFTYGXURH-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.42
Rot. Bonds6

About 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid

2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 61481285) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID61481285
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
SMILESCC(C)(C)CCNC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)9-10-17-15(21)18-13(14(19)20)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeySQOIRSFTYGXURH-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2R)-2-(3-cyclopropylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902528
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid (CID 61481285) is 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid is CC(C)(C)CCNC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is SQOIRSFTYGXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)9-10-17-15(21)18-13(14(19)20)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid?
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 61481285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).