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

C21H23NO5 — CID 10474239

IUPAC(2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C21H23NO5/c1-14(21(26)27)11-18(22-19(23)13-20(24)25)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t14-,18+/m1/s1
InChIKeyXBSAFVSKJABWDV-KDOFPFPSSA-N
MW369.42 g/mol
LogP2.97
Rot. Bonds9

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

(2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 10474239) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID10474239
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C21H23NO5/c1-14(21(26)27)11-18(22-19(23)13-20(24)25)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t14-,18+/m1/s1
InChIKeyXBSAFVSKJABWDV-KDOFPFPSSA-N
XLogP2.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 10474239) is (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is XBSAFVSKJABWDV-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14(21(26)27)11-18(22-19(23)13-20(24)25)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t14-,18+/m1/s1.
What are the key properties of (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(2-carboxyacetyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 10474239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).