(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid

C15H21NO4 — CID 54537208

IUPAC(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
SMILESCCCCOC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-8-20-15(19)16-13(14(17)18)10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyZAPUMOWEGCJMEI-ZDUSSCGKSA-N
MW279.34 g/mol
LogP2.52
Rot. Bonds7

About (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid

(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid (PubChem CID 54537208) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
PubChem CID54537208
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
SMILESCCCCOC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-8-20-15(19)16-13(14(17)18)10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyZAPUMOWEGCJMEI-ZDUSSCGKSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid (CID 54537208) is (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid is CCCCOC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid?
The InChIKey is ZAPUMOWEGCJMEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-8-20-15(19)16-13(14(17)18)10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid?
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 54537208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).