(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide

C13H29N3O — CID 114140545

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
SMILESCC(C)N(C)CCCNC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C13H29N3O/c1-10(2)16(6)9-7-8-15-12(17)11(14)13(3,4)5/h10-11H,7-9,14H2,1-6H3,(H,15,17)/t11-/m1/s1
InChIKeyOJTCSGIRZPNRMU-LLVKDONJSA-N
MW243.39 g/mol
LogP1.21
Rot. Bonds6

About (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide (PubChem CID 114140545) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
PubChem CID114140545
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
SMILESCC(C)N(C)CCCNC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C13H29N3O/c1-10(2)16(6)9-7-8-15-12(17)11(14)13(3,4)5/h10-11H,7-9,14H2,1-6H3,(H,15,17)/t11-/m1/s1
InChIKeyOJTCSGIRZPNRMU-LLVKDONJSA-N
XLogP1.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3,3-dimethyl-N-[2-[methyl(propan-2-yl)amino]ethyl]butanamide
CID 103929839
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
2-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047758
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623
3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
CID 106040675
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentyl)butanamide
CID 103929431
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3,3-dimethylbutanamide
CID 112555904
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
(2R)-2-amino-N-(4-aminobutyl)-3,3-dimethylbutanamide
CID 103929631
2-amino-N-(4-aminobutyl)-3,3-dimethylbutanamide
CID 76897344
(2R)-2-amino-3,3-dimethyl-N-(3-methylsulfonylpropyl)butanamide
CID 103929425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide (CID 114140545) is (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide is CC(C)N(C)CCCNC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
The InChIKey is OJTCSGIRZPNRMU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H29N3O/c1-10(2)16(6)9-7-8-15-12(17)11(14)13(3,4)5/h10-11H,7-9,14H2,1-6H3,(H,15,17)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide has a molecular weight of 243.39 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide is sourced from PubChem (CID 114140545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).