(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid

C17H34N2O3 — CID 140938920

IUPAC(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid
SMILESCN(C(=O)CC(C)(C)C)[C@@H](CCCCNC(C)(C)C)C(=O)O
InChIInChI=1S/C17H34N2O3/c1-16(2,3)12-14(20)19(7)13(15(21)22)10-8-9-11-18-17(4,5)6/h13,18H,8-12H2,1-7H3,(H,21,22)/t13-/m0/s1
InChIKeyQFPSLNBZTCFKLW-ZDUSSCGKSA-N
MW314.47 g/mol
LogP2.89
Rot. Bonds8

About (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid

(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid (PubChem CID 140938920) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid
PubChem CID140938920
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid
SMILESCN(C(=O)CC(C)(C)C)[C@@H](CCCCNC(C)(C)C)C(=O)O
InChIInChI=1S/C17H34N2O3/c1-16(2,3)12-14(20)19(7)13(15(21)22)10-8-9-11-18-17(4,5)6/h13,18H,8-12H2,1-7H3,(H,21,22)/t13-/m0/s1
InChIKeyQFPSLNBZTCFKLW-ZDUSSCGKSA-N
XLogP2.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.89
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

(2S)-2-(dimethylamino)-6-(methylamino)hexanoic acid
CID 54093376
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 163131254
(5S)-1-(tert-butylamino)decan-5-ol
CID 118890098
2-[(3-amino-3-methylbutanoyl)-methylamino]butanoic acid
CID 64678637
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-6,6-dimethyl-4-oxoheptanamide
CID 177080660
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392136
2-[[2-(tert-butylamino)acetyl]-methylamino]propanoic acid
CID 79256717
N-[4-(tert-butylamino)butyl]acetamide
CID 139573721
fermium;2-[methyl(oxomethyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166490318
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233320
N-butan-2-yl-3-(tert-butylamino)-N-methylpropanamide
CID 60849883

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid (CID 140938920) is (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid is CN(C(=O)CC(C)(C)C)[C@@H](CCCCNC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid?
The InChIKey is QFPSLNBZTCFKLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-16(2,3)12-14(20)19(7)13(15(21)22)10-8-9-11-18-17(4,5)6/h13,18H,8-12H2,1-7H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid?
(2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid has a molecular weight of 314.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(tert-butylamino)-2-[3,3-dimethylbutanoyl(methyl)amino]hexanoic acid is sourced from PubChem (CID 140938920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).