(2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

C26H31NO5 — CID 59608153

IUPAC(2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(CC(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C26H31NO5/c1-18(24(30)31)15-22(27-25(32)26(17-23(28)29)13-5-6-14-26)16-19-9-11-21(12-10-19)20-7-3-2-4-8-20/h2-4,7-12,18,22H,5-6,13-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t18-,22+/m1/s1
InChIKeyDHGFKLKTLYIMPI-GCJKJVERSA-N
MW437.54 g/mol
LogP4.53
Rot. Bonds10

About (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 59608153) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID59608153
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(CC(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C26H31NO5/c1-18(24(30)31)15-22(27-25(32)26(17-23(28)29)13-5-6-14-26)16-19-9-11-21(12-10-19)20-7-3-2-4-8-20/h2-4,7-12,18,22H,5-6,13-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t18-,22+/m1/s1
InChIKeyDHGFKLKTLYIMPI-GCJKJVERSA-N
XLogP4.53
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 59608153) is (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(CC(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is DHGFKLKTLYIMPI-GCJKJVERSA-N. The full InChI is InChI=1S/C26H31NO5/c1-18(24(30)31)15-22(27-25(32)26(17-23(28)29)13-5-6-14-26)16-19-9-11-21(12-10-19)20-7-3-2-4-8-20/h2-4,7-12,18,22H,5-6,13-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t18-,22+/m1/s1.
What are the key properties of (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[1-(carboxymethyl)cyclopentanecarbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 59608153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).