(2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid

C18H22ClN3O5 — CID 119362153

IUPAC(2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCC1NC(=O)N(c2ccc(Cl)cc2)C1=O)C(=O)O
InChIInChI=1S/C18H22ClN3O5/c1-10(2)9-14(17(25)26)20-15(23)8-7-13-16(24)22(18(27)21-13)12-5-3-11(19)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,20,23)(H,21,27)(H,25,26)/t13?,14-/m0/s1
InChIKeyJLOXOLUYGMAWIY-KZUDCZAMSA-N
MW395.84 g/mol
LogP2.16
Rot. Bonds8

About (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid

(2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 119362153) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID119362153
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name(2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCC1NC(=O)N(c2ccc(Cl)cc2)C1=O)C(=O)O
InChIInChI=1S/C18H22ClN3O5/c1-10(2)9-14(17(25)26)20-15(23)8-7-13-16(24)22(18(27)21-13)12-5-3-11(19)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,20,23)(H,21,27)(H,25,26)/t13?,14-/m0/s1
InChIKeyJLOXOLUYGMAWIY-KZUDCZAMSA-N
XLogP2.16
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]acetic acid
CID 119350473
3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120650855
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 167837601
3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119514778
3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 110205352
methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate
CID 126418668
3-[1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 43624651
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide
CID 124850212
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
3-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 110205419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid (CID 119362153) is (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCC1NC(=O)N(c2ccc(Cl)cc2)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is JLOXOLUYGMAWIY-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-10(2)9-14(17(25)26)20-15(23)8-7-13-16(24)22(18(27)21-13)12-5-3-11(19)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3,(H,20,23)(H,21,27)(H,25,26)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 395.84 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119362153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).