(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid

C15H25N3O4 — CID 170062815

IUPAC(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C1CCN(C(=O)[C@H]2CN2)CC1
InChIInChI=1S/C15H25N3O4/c1-9(2)12(15(21)22)17(3)13(19)10-4-6-18(7-5-10)14(20)11-8-16-11/h9-12,16H,4-8H2,1-3H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyYBKCXIOYKFFZOT-NEPJUHHUSA-N
MW311.38 g/mol
LogP-0.24
Rot. Bonds5

About (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid

(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid (PubChem CID 170062815) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
PubChem CID170062815
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C1CCN(C(=O)[C@H]2CN2)CC1
InChIInChI=1S/C15H25N3O4/c1-9(2)12(15(21)22)17(3)13(19)10-4-6-18(7-5-10)14(20)11-8-16-11/h9-12,16H,4-8H2,1-3H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyYBKCXIOYKFFZOT-NEPJUHHUSA-N
XLogP-0.24
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[[(3S)-1-[(2R)-aziridine-2-carbonyl]pyrrolidin-3-yl]-methylcarbamoyl]-methylamino]-3-methylbutanoic acid
CID 162762656
(2R)-3-methyl-2-[methyl-[(3S)-pyrrolidine-3-carbonyl]amino]butanoic acid
CID 164886400
2-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-methylamino]propanoic acid
CID 62627270
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
1-(cyclopropanecarbonyl)-N-(1-hydroxypropan-2-yl)-N-methylpiperidine-4-carboxamide
CID 112548091
1-[methyl(3-methylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43570510
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
CID 167483949
N,N-dimethyl-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxamide
CID 93370935
(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid
CID 178019993
N,N-dimethyl-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxamide;hydrochloride
CID 119687527
1-(4-methoxypyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 61214955
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid (CID 170062815) is (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)C1CCN(C(=O)[C@H]2CN2)CC1.
What is the InChIKey of (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is YBKCXIOYKFFZOT-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-9(2)12(15(21)22)17(3)13(19)10-4-6-18(7-5-10)14(20)11-8-16-11/h9-12,16H,4-8H2,1-3H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 311.38 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 170062815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).