(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid

C17H25NO3 — CID 82984626

IUPAC(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
SMILESCCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-3-8-14(9-4-2)16(19)18-15(17(20)21)12-13-10-6-5-7-11-13/h5-7,10-11,14-15H,3-4,8-9,12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyAXKJFKZCJYCYSY-HNNXBMFYSA-N
MW291.39 g/mol
LogP3.01
Rot. Bonds9

About (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid

(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid (PubChem CID 82984626) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
PubChem CID82984626
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
SMILESCCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-3-8-14(9-4-2)16(19)18-15(17(20)21)12-13-10-6-5-7-11-13/h5-7,10-11,14-15H,3-4,8-9,12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyAXKJFKZCJYCYSY-HNNXBMFYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]-2-propylpentanamide
CID 177380565
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid (CID 82984626) is (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid is CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid?
The InChIKey is AXKJFKZCJYCYSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-8-14(9-4-2)16(19)18-15(17(20)21)12-13-10-6-5-7-11-13/h5-7,10-11,14-15H,3-4,8-9,12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid?
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid is sourced from PubChem (CID 82984626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).