(2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid

C17H21N3O5 — CID 120517428

IUPAC(2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(C2(C)NC(=O)NC2=O)c1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-4-9(2)12(14(22)23)18-13(21)10-6-5-7-11(8-10)17(3)15(24)19-16(25)20-17/h5-9,12H,4H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24,25)/t9-,12-,17?/m0/s1
InChIKeyXRNJPRQQAPCPNP-WFOIPECFSA-N
MW347.37 g/mol
LogP0.97
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid (PubChem CID 120517428) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
PubChem CID120517428
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(C2(C)NC(=O)NC2=O)c1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-4-9(2)12(14(22)23)18-13(21)10-6-5-7-11(8-10)17(3)15(24)19-16(25)20-17/h5-9,12H,4H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24,25)/t9-,12-,17?/m0/s1
InChIKeyXRNJPRQQAPCPNP-WFOIPECFSA-N
XLogP0.97
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
CID 120534660
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-2-phenylpentanamide
CID 55812075
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 103850155
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid (CID 120517428) is (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(C2(C)NC(=O)NC2=O)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
The InChIKey is XRNJPRQQAPCPNP-WFOIPECFSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-9(2)12(14(22)23)18-13(21)10-6-5-7-11(8-10)17(3)15(24)19-16(25)20-17/h5-9,12H,4H2,1-3H3,(H,18,21)(H,22,23)(H2,19,20,24,25)/t9-,12-,17?/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 120517428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).