(2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide

C14H26N2O4 — CID 155018153

IUPAC(2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CO1)C(=O)NCC[C@@H](C)CO
InChIInChI=1S/C14H26N2O4/c1-9(2)6-11(16-14(19)12-8-20-12)13(18)15-5-4-10(3)7-17/h9-12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)/t10-,11+,12+/m1/s1
InChIKeyATFJOKZHDCWXOS-WOPDTQHZSA-N
MW286.37 g/mol
LogP0.05
Rot. Bonds9

About (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide

(2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide (PubChem CID 155018153) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide
PubChem CID155018153
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CO1)C(=O)NCC[C@@H](C)CO
InChIInChI=1S/C14H26N2O4/c1-9(2)6-11(16-14(19)12-8-20-12)13(18)15-5-4-10(3)7-17/h9-12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)/t10-,11+,12+/m1/s1
InChIKeyATFJOKZHDCWXOS-WOPDTQHZSA-N
XLogP0.05
TPSA90.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 18652004
(2R,3R,5R)-N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3,5-dimethyloxolane-2-carboxamide
CID 124874892
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
(2R,5S)-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102944794
3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143
2-hydrazinyl-4-methyl-N-(3-methylbutyl)pentanamide
CID 166800182
N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 60776170
(2R)-N-(5-hydroxy-4-methylpentyl)oxolane-2-carboxamide
CID 103861771
methyl 4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 103849887
methyl (2S)-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]pentanoate
CID 51681554

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide (CID 155018153) is (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CO1)C(=O)NCC[C@@H](C)CO.
What is the InChIKey of (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide?
The InChIKey is ATFJOKZHDCWXOS-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9(2)6-11(16-14(19)12-8-20-12)13(18)15-5-4-10(3)7-17/h9-12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)/t10-,11+,12+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide?
(2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide has a molecular weight of 286.37 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(3R)-4-hydroxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]oxirane-2-carboxamide is sourced from PubChem (CID 155018153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).