3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid

C14H20N2O3 — CID 107570295

IUPAC3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
SMILESCCC[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-2-3-12(15)14(19)16-11-7-4-10(5-8-11)6-9-13(17)18/h4-5,7-8,12H,2-3,6,9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyRJMSSCHJVOYVOY-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.77
Rot. Bonds7

About 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid

3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid (PubChem CID 107570295) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
PubChem CID107570295
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
SMILESCCC[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-2-3-12(15)14(19)16-11-7-4-10(5-8-11)6-9-13(17)18/h4-5,7-8,12H,2-3,6,9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyRJMSSCHJVOYVOY-LBPRGKRZSA-N
XLogP1.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757
(2S)-2-amino-N-[4-(2-amino-2-oxoethyl)phenyl]pentanamide
CID 107568624
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
(2S)-2-amino-N-[4-(propanoylamino)phenyl]pentanamide
CID 107568598
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
4-(2-aminopentanoylamino)-N-(2-phenylethyl)benzamide
CID 119303509
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid (CID 107570295) is 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid is CCC[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid?
The InChIKey is RJMSSCHJVOYVOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-12(15)14(19)16-11-7-4-10(5-8-11)6-9-13(17)18/h4-5,7-8,12H,2-3,6,9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid?
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 107570295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).