(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide

C12H23N3O3 — CID 157326480

IUPAC(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide
SMILESCC(C)[C@H](C)C(=O)N[C@H](C=O)CCCNC(N)=O
InChIInChI=1S/C12H23N3O3/c1-8(2)9(3)11(17)15-10(7-16)5-4-6-14-12(13)18/h7-10H,4-6H2,1-3H3,(H,15,17)(H3,13,14,18)/t9-,10-/m0/s1
InChIKeyIKODSGGMIZQMSH-UWVGGRQHSA-N
MW257.33 g/mol
LogP0.41
Rot. Bonds8

About (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide

(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide (PubChem CID 157326480) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide
PubChem CID157326480
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide
SMILESCC(C)[C@H](C)C(=O)N[C@H](C=O)CCCNC(N)=O
InChIInChI=1S/C12H23N3O3/c1-8(2)9(3)11(17)15-10(7-16)5-4-6-14-12(13)18/h7-10H,4-6H2,1-3H3,(H,15,17)(H3,13,14,18)/t9-,10-/m0/s1
InChIKeyIKODSGGMIZQMSH-UWVGGRQHSA-N
XLogP0.41
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
(2S)-2-amino-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-3-methylbutanamide
CID 176948747
(2S)-N-[(3S,4S)-6-(carbamoylamino)-4-methyl-2-oxohexan-3-yl]-2,3-dimethylbutanamide
CID 174152311
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
4-methylhexylurea
CID 59582725
(2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide
CID 170598416
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
1,6-bis(carbamoylamino)hexan-3-ylurea
CID 154154263
(2R)-2,3-diamino-N-[(2R)-1-oxohexan-2-yl]propanamide
CID 88560908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide (CID 157326480) is (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide is CC(C)[C@H](C)C(=O)N[C@H](C=O)CCCNC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide?
The InChIKey is IKODSGGMIZQMSH-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8(2)9(3)11(17)15-10(7-16)5-4-6-14-12(13)18/h7-10H,4-6H2,1-3H3,(H,15,17)(H3,13,14,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide?
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide has a molecular weight of 257.33 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide is sourced from PubChem (CID 157326480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).