(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid

C30H35NO5 — CID 58929433

IUPAC(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCOCCCc1ccccc1
InChIInChI=1S/C30H35NO5/c32-29(19-21-35-20-7-12-24-8-3-1-4-9-24)31-27(15-18-30(33)34)22-25-13-16-28(17-14-25)36-23-26-10-5-2-6-11-26/h1-6,8-11,13-14,16-17,27H,7,12,15,18-23H2,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyWCDUYNRKRFZKEB-MHZLTWQESA-N
MW489.61 g/mol
LogP5.20
Rot. Bonds16

About (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid

(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid (PubChem CID 58929433) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid
PubChem CID58929433
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCOCCCc1ccccc1
InChIInChI=1S/C30H35NO5/c32-29(19-21-35-20-7-12-24-8-3-1-4-9-24)31-27(15-18-30(33)34)22-25-13-16-28(17-14-25)36-23-26-10-5-2-6-11-26/h1-6,8-11,13-14,16-17,27H,7,12,15,18-23H2,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyWCDUYNRKRFZKEB-MHZLTWQESA-N
XLogP5.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(2-phenylacetyl)amino]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 159786241
N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
CID 91026852
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
4-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylpentanoic acid
CID 120546662
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid (CID 58929433) is (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCOCCCc1ccccc1.
What is the InChIKey of (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid?
The InChIKey is WCDUYNRKRFZKEB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35NO5/c32-29(19-21-35-20-7-12-24-8-3-1-4-9-24)31-27(15-18-30(33)34)22-25-13-16-28(17-14-25)36-23-26-10-5-2-6-11-26/h1-6,8-11,13-14,16-17,27H,7,12,15,18-23H2,(H,31,32)(H,33,34)/t27-/m0/s1.
What are the key properties of (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid?
(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.20, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 58929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).