(3S)-3,7-bis(propan-2-ylamino)heptan-2-one

C13H28N2O — CID 155409413

IUPAC(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
SMILESCC(=O)[C@H](CCCCNC(C)C)NC(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)14-9-7-6-8-13(12(5)16)15-11(3)4/h10-11,13-15H,6-9H2,1-5H3/t13-/m0/s1
InChIKeyFGHCLNKYQNBRSZ-ZDUSSCGKSA-N
MW228.38 g/mol
LogP2.11
Rot. Bonds9

About (3S)-3,7-bis(propan-2-ylamino)heptan-2-one

(3S)-3,7-bis(propan-2-ylamino)heptan-2-one (PubChem CID 155409413) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (3S)-3,7-bis(propan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Name(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
PubChem CID155409413
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
SMILESCC(=O)[C@H](CCCCNC(C)C)NC(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)14-9-7-6-8-13(12(5)16)15-11(3)4/h10-11,13-15H,6-9H2,1-5H3/t13-/m0/s1
InChIKeyFGHCLNKYQNBRSZ-ZDUSSCGKSA-N
XLogP2.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.11
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

N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]acetamide
CID 134583654
3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one
CID 157112180
2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021
ethane;2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138020
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
2-[(2-fluoroacetyl)amino]-N-oxo-6-(propan-2-ylamino)hexanamide
CID 146635039
(4S)-5-oxo-4-(propan-2-ylamino)hexanamide
CID 170374158
(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide
CID 147186215
(3R)-3-amino-5-(propan-2-ylamino)pentan-2-one
CID 88569427
2-(methylamino)-5-(propan-2-ylamino)pentanoic acid
CID 168758875

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-bis(propan-2-ylamino)heptan-2-one?
The IUPAC name of (3S)-3,7-bis(propan-2-ylamino)heptan-2-one (CID 155409413) is (3S)-3,7-bis(propan-2-ylamino)heptan-2-one.
What is the SMILES notation for (3S)-3,7-bis(propan-2-ylamino)heptan-2-one?
The canonical SMILES for (3S)-3,7-bis(propan-2-ylamino)heptan-2-one is CC(=O)[C@H](CCCCNC(C)C)NC(C)C.
What is the InChIKey of (3S)-3,7-bis(propan-2-ylamino)heptan-2-one?
The InChIKey is FGHCLNKYQNBRSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(2)14-9-7-6-8-13(12(5)16)15-11(3)4/h10-11,13-15H,6-9H2,1-5H3/t13-/m0/s1.
What are the key properties of (3S)-3,7-bis(propan-2-ylamino)heptan-2-one?
(3S)-3,7-bis(propan-2-ylamino)heptan-2-one has a molecular weight of 228.38 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-bis(propan-2-ylamino)heptan-2-one is sourced from PubChem (CID 155409413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).