(2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid

C13H21N3O5 — CID 61173447

IUPAC(2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-5-7(2)9(10(18)19)14-8(17)6-16-11(20)13(3,4)15-12(16)21/h7,9H,5-6H2,1-4H3,(H,14,17)(H,15,21)(H,18,19)/t7?,9-/m0/s1
InChIKeyCBZXCIXRKCZLNH-NETXQHHPSA-N
MW299.33 g/mol
LogP-0.07
Rot. Bonds6

About (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61173447) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61173447
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-5-7(2)9(10(18)19)14-8(17)6-16-11(20)13(3,4)15-12(16)21/h7,9H,5-6H2,1-4H3,(H,14,17)(H,15,21)(H,18,19)/t7?,9-/m0/s1
InChIKeyCBZXCIXRKCZLNH-NETXQHHPSA-N
XLogP-0.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.07
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-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-pentan-3-ylacetamide
CID 7181981
2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43241577
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79028054
2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467388
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7266427
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(1-phenylethyl)acetamide
CID 51139063
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7181954
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[1-(4-methylphenyl)propyl]acetamide
CID 42898114
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(2-ethylbutyl)acetamide
CID 115612598
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(2S)-3-methyl-3-phenylbutan-2-yl]acetamide
CID 95159656
2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]acetic acid
CID 43170513
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 103770597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid (CID 61173447) is (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is CBZXCIXRKCZLNH-NETXQHHPSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-5-7(2)9(10(18)19)14-8(17)6-16-11(20)13(3,4)15-12(16)21/h7,9H,5-6H2,1-4H3,(H,14,17)(H,15,21)(H,18,19)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61173447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).