(2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C24H32N2O5 — CID 10455265

IUPAC(2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyIVAAOUHMZLTNLB-QFIPXVFZSA-N
MW428.53 g/mol
LogP3.90
Rot. Bonds14

About (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10455265) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10455265
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyIVAAOUHMZLTNLB-QFIPXVFZSA-N
XLogP3.90
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10455265) is (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is IVAAOUHMZLTNLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 428.53 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(7-aminoheptoxy)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10455265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).