(2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid

C24H29NO5 — CID 10386927

IUPAC(2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H29NO5/c1-17(24(29)30)15-21(25-22(26)9-5-6-10-23(27)28)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-4,7-8,11-14,17,21H,5-6,9-10,15-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t17-,21+/m1/s1
InChIKeyIWURQOHGXLKXDJ-UTKZUKDTSA-N
MW411.50 g/mol
LogP4.14
Rot. Bonds12

About (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 10386927) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID10386927
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H29NO5/c1-17(24(29)30)15-21(25-22(26)9-5-6-10-23(27)28)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-4,7-8,11-14,17,21H,5-6,9-10,15-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t17-,21+/m1/s1
InChIKeyIWURQOHGXLKXDJ-UTKZUKDTSA-N
XLogP4.14
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nateglinide
CID 5311309
N-Acetyl-L-phenylalanine
CID 74839
Sacubitril
CID 9811834
Sacubitrilat
CID 10430040
L-Phenylalanyl-L-phenylalanine
CID 6993090
Afalanine
CID 2000
Sch 32615
CID 5486715
Phenylacetyl-L-phenylalanine
CID 47579
ent-Nateglinide
CID 60026
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
CID 10601417

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 10386927) is (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCC(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is IWURQOHGXLKXDJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(24(29)30)15-21(25-22(26)9-5-6-10-23(27)28)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-4,7-8,11-14,17,21H,5-6,9-10,15-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t17-,21+/m1/s1.
What are the key properties of (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(5-carboxypentanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 10386927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).