(4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid

C30H35NO4 — CID 57339605

IUPAC(4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCc1ccccc1
InChIInChI=1S/C30H35NO4/c32-29(15-9-3-6-12-24-10-4-1-5-11-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-7-2-8-14-26/h1-2,4-5,7-8,10-11,13-14,16-17,19-20,27H,3,6,9,12,15,18,21-23H2,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyDPPRIMRRTSWLEO-MHZLTWQESA-N
MW473.61 g/mol
LogP5.96
Rot. Bonds15

About (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid

(4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid (PubChem CID 57339605) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
PubChem CID57339605
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCc1ccccc1
InChIInChI=1S/C30H35NO4/c32-29(15-9-3-6-12-24-10-4-1-5-11-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-7-2-8-14-26/h1-2,4-5,7-8,10-11,13-14,16-17,19-20,27H,3,6,9,12,15,18,21-23H2,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyDPPRIMRRTSWLEO-MHZLTWQESA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid (CID 57339605) is (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCc1ccccc1.
What is the InChIKey of (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is DPPRIMRRTSWLEO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35NO4/c32-29(15-9-3-6-12-24-10-4-1-5-11-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-7-2-8-14-26/h1-2,4-5,7-8,10-11,13-14,16-17,19-20,27H,3,6,9,12,15,18,21-23H2,(H,31,32)(H,33,34)/t27-/m0/s1.
What are the key properties of (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
(4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 473.61 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-phenylhexanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 57339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).