(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one

C13H28N2O — CID 177276653

IUPAC(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
SMILESCC(C)C(=O)[C@H](CCCCN)NC(C)(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)12(16)11(8-6-7-9-14)15-13(3,4)5/h10-11,15H,6-9,14H2,1-5H3/t11-/m0/s1
InChIKeyMDNBWULZFXDPAC-NSHDSACASA-N
MW228.38 g/mol
LogP2.10
Rot. Bonds7

About (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one

(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one (PubChem CID 177276653) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one.

Molecular Properties

Compound Name(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
PubChem CID177276653
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
SMILESCC(C)C(=O)[C@H](CCCCN)NC(C)(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)12(16)11(8-6-7-9-14)15-13(3,4)5/h10-11,15H,6-9,14H2,1-5H3/t11-/m0/s1
InChIKeyMDNBWULZFXDPAC-NSHDSACASA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.10
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

6-amino-2-(tert-butylamino)hexanamide
CID 138534378
7-amino-3-(tert-butylamino)heptan-2-one
CID 89488673
7-amino-2,4-dimethylheptan-3-one
CID 116613359
methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate
CID 143900912
8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
CID 170794418
N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-2-(ethylamino)acetamide
CID 134583700
N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
CID 156560378
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153

Frequently Asked Questions

What is the IUPAC name of (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one?
The IUPAC name of (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one (CID 177276653) is (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one.
What is the SMILES notation for (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one?
The canonical SMILES for (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one is CC(C)C(=O)[C@H](CCCCN)NC(C)(C)C.
What is the InChIKey of (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one?
The InChIKey is MDNBWULZFXDPAC-NSHDSACASA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(2)12(16)11(8-6-7-9-14)15-13(3,4)5/h10-11,15H,6-9,14H2,1-5H3/t11-/m0/s1.
What are the key properties of (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one?
(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one has a molecular weight of 228.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one is sourced from PubChem (CID 177276653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).