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

C21H34N2O4 — CID 10022569

IUPAC(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIInChI=1S/C21H34N2O4/c1-2-3-6-9-20(24)23-19(21(25)26)16-17-10-12-18(13-11-17)27-15-8-5-4-7-14-22/h10-13,19H,2-9,14-16,22H2,1H3,(H,23,24)(H,25,26)/t19-/m0/s1
InChIKeyXPBNOXAUOAVKAG-IBGZPJMESA-N
MW378.51 g/mol
LogP3.28
Rot. Bonds15

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

(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid (PubChem CID 10022569) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid
PubChem CID10022569
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIInChI=1S/C21H34N2O4/c1-2-3-6-9-20(24)23-19(21(25)26)16-17-10-12-18(13-11-17)27-15-8-5-4-7-14-22/h10-13,19H,2-9,14-16,22H2,1H3,(H,23,24)(H,25,26)/t19-/m0/s1
InChIKeyXPBNOXAUOAVKAG-IBGZPJMESA-N
XLogP3.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.28
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-(hexanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid (CID 10022569) is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid is CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid?
The InChIKey is XPBNOXAUOAVKAG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N2O4/c1-2-3-6-9-20(24)23-19(21(25)26)16-17-10-12-18(13-11-17)27-15-8-5-4-7-14-22/h10-13,19H,2-9,14-16,22H2,1H3,(H,23,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid?
(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(hexanoylamino)propanoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.28, 15 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-(hexanoylamino)propanoic acid is sourced from PubChem (CID 10022569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).