(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid

C22H30ClN3O3 — CID 67858557

IUPAC(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCCCCc1ncc(CC(=O)N[C@H](C(=O)O)C(C)CC)n1Cc1ccccc1Cl
InChIInChI=1S/C22H30ClN3O3/c1-4-6-11-19-24-13-17(26(19)14-16-9-7-8-10-18(16)23)12-20(27)25-21(22(28)29)15(3)5-2/h7-10,13,15,21H,4-6,11-12,14H2,1-3H3,(H,25,27)(H,28,29)/t15?,21-/m0/s1
InChIKeyOYVKGXOSUBARPI-FXMQYSIJSA-N
MW419.95 g/mol
LogP4.09
Rot. Bonds11

About (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 67858557) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID67858557
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCCCCc1ncc(CC(=O)N[C@H](C(=O)O)C(C)CC)n1Cc1ccccc1Cl
InChIInChI=1S/C22H30ClN3O3/c1-4-6-11-19-24-13-17(26(19)14-16-9-7-8-10-18(16)23)12-20(27)25-21(22(28)29)15(3)5-2/h7-10,13,15,21H,4-6,11-12,14H2,1-3H3,(H,25,27)(H,28,29)/t15?,21-/m0/s1
InChIKeyOYVKGXOSUBARPI-FXMQYSIJSA-N
XLogP4.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
CID 67736161
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
CID 10002389
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid
CID 86746549
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54139201
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate
CID 19936830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid (CID 67858557) is (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid is CCCCc1ncc(CC(=O)N[C@H](C(=O)O)C(C)CC)n1Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is OYVKGXOSUBARPI-FXMQYSIJSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-4-6-11-19-24-13-17(26(19)14-16-9-7-8-10-18(16)23)12-20(27)25-21(22(28)29)15(3)5-2/h7-10,13,15,21H,4-6,11-12,14H2,1-3H3,(H,25,27)(H,28,29)/t15?,21-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 419.95 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 67858557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).