(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid

C19H30N2O4 — CID 10473093

IUPAC(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid
SMILESCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-2-7-18(22)21-17(19(23)24)14-15-8-10-16(11-9-15)25-13-6-4-3-5-12-20/h8-11,17H,2-7,12-14,20H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyQNXKYKKLKATIHL-KRWDZBQOSA-N
MW350.46 g/mol
LogP2.50
Rot. Bonds13

About (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid

(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid (PubChem CID 10473093) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid
PubChem CID10473093
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid
SMILESCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIInChI=1S/C19H30N2O4/c1-2-7-18(22)21-17(19(23)24)14-15-8-10-16(11-9-15)25-13-6-4-3-5-12-20/h8-11,17H,2-7,12-14,20H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKeyQNXKYKKLKATIHL-KRWDZBQOSA-N
XLogP2.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid (CID 10473093) is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid is CCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid?
The InChIKey is QNXKYKKLKATIHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-2-7-18(22)21-17(19(23)24)14-15-8-10-16(11-9-15)25-13-6-4-3-5-12-20/h8-11,17H,2-7,12-14,20H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid?
(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.50, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butanoylamino)propanoic acid is sourced from PubChem (CID 10473093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).