(2S)-2-(2-butoxyanilino)propanoic acid

C13H19NO3 — CID 67688894

IUPAC(2S)-2-(2-butoxyanilino)propanoic acid
SMILESCCCCOc1ccccc1N[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-4-9-17-12-8-6-5-7-11(12)14-10(2)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyWCKPBRBZOWSBCW-JTQLQIEISA-N
MW237.30 g/mol
LogP2.75
Rot. Bonds7

About (2S)-2-(2-butoxyanilino)propanoic acid

(2S)-2-(2-butoxyanilino)propanoic acid (PubChem CID 67688894) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-(2-butoxyanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-butoxyanilino)propanoic acid
PubChem CID67688894
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-2-(2-butoxyanilino)propanoic acid
SMILESCCCCOc1ccccc1N[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-4-9-17-12-8-6-5-7-11(12)14-10(2)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyWCKPBRBZOWSBCW-JTQLQIEISA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.75
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

(2S)-2-(2-ethoxyanilino)propanoic acid
CID 40788292
2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid
CID 66173726
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-(2-butoxyphenyl)-3-methylbutanamide
CID 19204184
N-(2-butoxyphenyl)propanamide
CID 15943029
3-(2-butoxyanilino)propane-1,2-diol
CID 168594733
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
N-(2-butoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817835
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-(2-butoxyanilino)butan-1-ol
CID 54803446
2-(2-ethoxyanilino)-N-methylpropanamide
CID 43085473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-butoxyanilino)propanoic acid?
The IUPAC name of (2S)-2-(2-butoxyanilino)propanoic acid (CID 67688894) is (2S)-2-(2-butoxyanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-butoxyanilino)propanoic acid?
The canonical SMILES for (2S)-2-(2-butoxyanilino)propanoic acid is CCCCOc1ccccc1N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-butoxyanilino)propanoic acid?
The InChIKey is WCKPBRBZOWSBCW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-9-17-12-8-6-5-7-11(12)14-10(2)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-butoxyanilino)propanoic acid?
(2S)-2-(2-butoxyanilino)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-butoxyanilino)propanoic acid is sourced from PubChem (CID 67688894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).