(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide

C13H28N2O — CID 61154567

IUPAC(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide
SMILESCCCCCC(C)NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-6-7-8-9-10(2)15-12(16)11(14)13(3,4)5/h10-11H,6-9,14H2,1-5H3,(H,15,16)/t10?,11-/m1/s1
InChIKeyKRVYMLXMTVTLDN-RRKGBCIJSA-N
MW228.38 g/mol
LogP2.44
Rot. Bonds6

About (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide

(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide (PubChem CID 61154567) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide
PubChem CID61154567
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide
SMILESCCCCCC(C)NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-6-7-8-9-10(2)15-12(16)11(14)13(3,4)5/h10-11H,6-9,14H2,1-5H3,(H,15,16)/t10?,11-/m1/s1
InChIKeyKRVYMLXMTVTLDN-RRKGBCIJSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-heptan-2-ylpropanamide
CID 78972371
5-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]hexanoic acid
CID 103930433
2-amino-N-octan-2-ylbutanamide
CID 43711439
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 61161578
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentan-2-yl)butanamide
CID 103928461
(2S)-2-amino-N-heptan-2-yl-3-methylpentanamide
CID 61173881
(2S)-2-amino-N-heptan-2-yl-4-methylpentanamide
CID 61154397
(2R)-2-amino-3,3-dimethyl-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 103930040
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416
2-amino-N-heptan-2-yl-2-methylpropanamide
CID 61264408
(2S)-2-amino-4-methyl-N-octan-2-ylpentanamide
CID 61179526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide (CID 61154567) is (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide is CCCCCC(C)NC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide?
The InChIKey is KRVYMLXMTVTLDN-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H28N2O/c1-6-7-8-9-10(2)15-12(16)11(14)13(3,4)5/h10-11H,6-9,14H2,1-5H3,(H,15,16)/t10?,11-/m1/s1.
What are the key properties of (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide?
(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide has a molecular weight of 228.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide is sourced from PubChem (CID 61154567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).