(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid

C16H24N2O3 — CID 104983577

IUPAC(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
SMILESCCC(CC)NC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-13(4-2)17-16(21)18-14(15(19)20)11-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyYILIAESMBNIADE-AWEZNQCLSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid

(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 104983577) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID104983577
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
SMILESCCC(CC)NC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-13(4-2)17-16(21)18-14(15(19)20)11-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyYILIAESMBNIADE-AWEZNQCLSA-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-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid
CID 104983619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid (CID 104983577) is (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid is CCC(CC)NC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is YILIAESMBNIADE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-13(4-2)17-16(21)18-14(15(19)20)11-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid?
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic 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 (2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).