2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid

C16H24N2O3 — CID 106330586

IUPAC2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
SMILESCCC(C)(CC)NC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-16(3,5-2)18-15(21)17-13(14(19)20)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyKFLGKTSRWUCMDM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds7

About 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid

2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 106330586) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID106330586
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
SMILESCCC(C)(CC)NC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-16(3,5-2)18-15(21)17-13(14(19)20)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyKFLGKTSRWUCMDM-UHFFFAOYSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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

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Related Compounds

2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2-amino-N-(3-methylpentan-3-yl)-3-phenylpropanamide
CID 106328752
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
CID 115432257
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid (CID 106330586) is 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid is CCC(C)(CC)NC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is KFLGKTSRWUCMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-16(3,5-2)18-15(21)17-13(14(19)20)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid?
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 106330586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).