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

C16H24N2O3 — CID 62201005

IUPAC2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
SMILESCCCCC(C)NC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-4-8-12(2)17-16(21)18-14(15(19)20)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyKVCFGFNRQQIPOY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds8

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

2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 62201005) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID62201005
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
SMILESCCCCC(C)NC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-4-8-12(2)17-16(21)18-14(15(19)20)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyKVCFGFNRQQIPOY-UHFFFAOYSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
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-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
CID 160842704
CID 160842704

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid (CID 62201005) is 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid is CCCCC(C)NC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is KVCFGFNRQQIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-4-8-12(2)17-16(21)18-14(15(19)20)11-13-9-6-5-7-10-13/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid?
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 62201005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).