(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide

C14H27N3O3 — CID 174152311

IUPAC(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H](C)C(C)C)[C@@H](C)CCNC(N)=O
InChIInChI=1S/C14H27N3O3/c1-8(2)10(4)13(19)17-12(11(5)18)9(3)6-7-16-14(15)20/h8-10,12H,6-7H2,1-5H3,(H,17,19)(H3,15,16,20)/t9-,10-,12-/m0/s1
InChIKeyLEUOUBBVFRXJFU-NHCYSSNCSA-N
MW285.39 g/mol
LogP1.05
Rot. Bonds8

About (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide

(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide (PubChem CID 174152311) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide
PubChem CID174152311
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H](C)C(C)C)[C@@H](C)CCNC(N)=O
InChIInChI=1S/C14H27N3O3/c1-8(2)10(4)13(19)17-12(11(5)18)9(3)6-7-16-14(15)20/h8-10,12H,6-7H2,1-5H3,(H,17,19)(H3,15,16,20)/t9-,10-,12-/m0/s1
InChIKeyLEUOUBBVFRXJFU-NHCYSSNCSA-N
XLogP1.05
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide (CID 174152311) is (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide is CC(=O)[C@@H](NC(=O)[C@@H](C)C(C)C)[C@@H](C)CCNC(N)=O.
What is the InChIKey of (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide?
The InChIKey is LEUOUBBVFRXJFU-NHCYSSNCSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-8(2)10(4)13(19)17-12(11(5)18)9(3)6-7-16-14(15)20/h8-10,12H,6-7H2,1-5H3,(H,17,19)(H3,15,16,20)/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide?
(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide has a molecular weight of 285.39 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide is sourced from PubChem (CID 174152311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).