(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide

C12H27N3O — CID 147186215

IUPAC(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide
SMILESCC(C)NCCCC[C@H](N)C(=O)NC(C)C
InChIInChI=1S/C12H27N3O/c1-9(2)14-8-6-5-7-11(13)12(16)15-10(3)4/h9-11,14H,5-8,13H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyCANRLMYEGBTTLB-NSHDSACASA-N
MW229.37 g/mol
LogP1.01
Rot. Bonds8

About (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide

(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide (PubChem CID 147186215) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide
PubChem CID147186215
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide
SMILESCC(C)NCCCC[C@H](N)C(=O)NC(C)C
InChIInChI=1S/C12H27N3O/c1-9(2)14-8-6-5-7-11(13)12(16)15-10(3)4/h9-11,14H,5-8,13H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyCANRLMYEGBTTLB-NSHDSACASA-N
XLogP1.01
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide
CID 167615708
2-amino-N-[1-oxo-1-(propan-2-ylamino)heptan-2-yl]heptanamide
CID 58871564
(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
CID 175615257
2-(5-methylhexylamino)-N-propan-2-ylpropanamide
CID 115325548
2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021
ethane;2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138020
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
2,3-diamino-N-propan-2-ylpropanamide
CID 166956225
(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
CID 155409413
(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
CID 54757798
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 25142509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide?
The IUPAC name of (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide (CID 147186215) is (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide?
The canonical SMILES for (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide is CC(C)NCCCC[C@H](N)C(=O)NC(C)C.
What is the InChIKey of (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide?
The InChIKey is CANRLMYEGBTTLB-NSHDSACASA-N. The full InChI is InChI=1S/C12H27N3O/c1-9(2)14-8-6-5-7-11(13)12(16)15-10(3)4/h9-11,14H,5-8,13H2,1-4H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide?
(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide has a molecular weight of 229.37 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide is sourced from PubChem (CID 147186215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).