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

C24H32N2O4 — CID 10024672

IUPAC(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid
SMILESNCCCCCCOc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H32N2O4/c25-16-6-1-2-7-17-30-21-13-10-20(11-14-21)18-22(24(28)29)26-23(27)15-12-19-8-4-3-5-9-19/h3-5,8-11,13-14,22H,1-2,6-7,12,15-18,25H2,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyTXKSNDYANGEZPV-QFIPXVFZSA-N
MW412.53 g/mol
LogP3.33
Rot. Bonds14

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

(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid (PubChem CID 10024672) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid
PubChem CID10024672
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid
SMILESNCCCCCCOc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H32N2O4/c25-16-6-1-2-7-17-30-21-13-10-20(11-14-21)18-22(24(28)29)26-23(27)15-12-19-8-4-3-5-9-19/h3-5,8-11,13-14,22H,1-2,6-7,12,15-18,25H2,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyTXKSNDYANGEZPV-QFIPXVFZSA-N
XLogP3.33
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.33
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-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid (CID 10024672) is (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid is NCCCCCCOc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is TXKSNDYANGEZPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O4/c25-16-6-1-2-7-17-30-21-13-10-20(11-14-21)18-22(24(28)29)26-23(27)15-12-19-8-4-3-5-9-19/h3-5,8-11,13-14,22H,1-2,6-7,12,15-18,25H2,(H,26,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid?
(2S)-3-[4-(6-aminohexoxy)phenyl]-2-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 412.53 g/mol, XLogP of 3.33, 14 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-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 10024672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).