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

C21H24N2O5 — CID 59608252

IUPAC(2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-14(20(26)27)11-18(23-21(28)22-13-19(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,24,25)(H,26,27)(H2,22,23,28)/t14-,18+/m1/s1
InChIKeyJSAOPPSCSSMQLN-KDOFPFPSSA-N
MW384.43 g/mol
LogP2.76
Rot. Bonds9

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

(2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 59608252) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID59608252
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-14(20(26)27)11-18(23-21(28)22-13-19(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,24,25)(H,26,27)(H2,22,23,28)/t14-,18+/m1/s1
InChIKeyJSAOPPSCSSMQLN-KDOFPFPSSA-N
XLogP2.76
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 59608252) is (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is JSAOPPSCSSMQLN-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(20(26)27)11-18(23-21(28)22-13-19(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,24,25)(H,26,27)(H2,22,23,28)/t14-,18+/m1/s1.
What are the key properties of (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 59608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).