(2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide

C15H29N3O3 — CID 174850502

IUPAC(2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide
SMILESCC(C)C(=O)[C@](N)(CCCCN)C(=O)N[C@H](C=O)C(C)C
InChIInChI=1S/C15H29N3O3/c1-10(2)12(9-19)18-14(21)15(17,7-5-6-8-16)13(20)11(3)4/h9-12H,5-8,16-17H2,1-4H3,(H,18,21)/t12-,15-/m1/s1
InChIKeyBRZIXZFSHIYGLT-IUODEOHRSA-N
MW299.42 g/mol
LogP0.38
Rot. Bonds10

About (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide

(2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide (PubChem CID 174850502) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide.

Molecular Properties

Compound Name(2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide
PubChem CID174850502
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide
SMILESCC(C)C(=O)[C@](N)(CCCCN)C(=O)N[C@H](C=O)C(C)C
InChIInChI=1S/C15H29N3O3/c1-10(2)12(9-19)18-14(21)15(17,7-5-6-8-16)13(20)11(3)4/h9-12H,5-8,16-17H2,1-4H3,(H,18,21)/t12-,15-/m1/s1
InChIKeyBRZIXZFSHIYGLT-IUODEOHRSA-N
XLogP0.38
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,5-diamino-N-[(2R)-3-methyl-1-oxobutan-2-yl]pentanamide
CID 57179994
[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 87504341
(2R)-2-acetyl-2,6-diaminohexanoic acid
CID 22853479
N-(3-methyl-1-oxobutan-2-yl)hexadecanamide
CID 90757264
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
CID 143356451
(2R)-2-(aminomethylamino)-3-methylbutanal
CID 173236894
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one
CID 135208405
2-(dimethylamino)-3-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]butanamide
CID 118423165
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide?
The IUPAC name of (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide (CID 174850502) is (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide.
What is the SMILES notation for (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide?
The canonical SMILES for (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide is CC(C)C(=O)[C@](N)(CCCCN)C(=O)N[C@H](C=O)C(C)C.
What is the InChIKey of (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide?
The InChIKey is BRZIXZFSHIYGLT-IUODEOHRSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-10(2)12(9-19)18-14(21)15(17,7-5-6-8-16)13(20)11(3)4/h9-12H,5-8,16-17H2,1-4H3,(H,18,21)/t12-,15-/m1/s1.
What are the key properties of (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide?
(2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide has a molecular weight of 299.42 g/mol, XLogP of 0.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-N-[(2S)-3-methyl-1-oxobutan-2-yl]-2-(2-methylpropanoyl)hexanamide is sourced from PubChem (CID 174850502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).