(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C23H22ClN3O4 — CID 70052825

IUPAC(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c24-18-8-6-16(7-9-18)21(28)11-17(10-15-4-2-1-3-5-15)22(29)27-20(23(30)31)12-19-13-25-14-26-19/h1-9,13-14,17,20H,10-12H2,(H,25,26)(H,27,29)(H,30,31)/t17-,20+/m1/s1
InChIKeyRJIPGXINCAJENH-XLIONFOSSA-N
MW439.90 g/mol
LogP3.31
Rot. Bonds10

About (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 70052825) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID70052825
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c24-18-8-6-16(7-9-18)21(28)11-17(10-15-4-2-1-3-5-15)22(29)27-20(23(30)31)12-19-13-25-14-26-19/h1-9,13-14,17,20H,10-12H2,(H,25,26)(H,27,29)(H,30,31)/t17-,20+/m1/s1
InChIKeyRJIPGXINCAJENH-XLIONFOSSA-N
XLogP3.31
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223105
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18746866
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18751352
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18248767
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748625
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145457328
(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 175867528
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43100089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 70052825) is (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is RJIPGXINCAJENH-XLIONFOSSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c24-18-8-6-16(7-9-18)21(28)11-17(10-15-4-2-1-3-5-15)22(29)27-20(23(30)31)12-19-13-25-14-26-19/h1-9,13-14,17,20H,10-12H2,(H,25,26)(H,27,29)(H,30,31)/t17-,20+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 439.90 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 70052825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).