(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid

C19H34N2O4S — CID 57072983

IUPAC(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
SMILESCNC(=O)C(NC(=O)C(CC(C)C)[C@H](C(=O)O)C1CCSC1)C(C)(C)C
InChIInChI=1S/C19H34N2O4S/c1-11(2)9-13(14(18(24)25)12-7-8-26-10-12)16(22)21-15(17(23)20-6)19(3,4)5/h11-15H,7-10H2,1-6H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15?/m1/s1
InChIKeyIXGQMBYENDAGIO-MIGSVPMKSA-N
MW386.56 g/mol
LogP2.38
Rot. Bonds8

About (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid

(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid (PubChem CID 57072983) has the molecular formula C19H34N2O4S and a molecular weight of 386.56 g/mol. Its IUPAC name is (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
PubChem CID57072983
Molecular FormulaC19H34N2O4S
Molecular Weight386.56 g/mol
Exact Mass386.22
IUPAC Name(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
SMILESCNC(=O)C(NC(=O)C(CC(C)C)[C@H](C(=O)O)C1CCSC1)C(C)(C)C
InChIInChI=1S/C19H34N2O4S/c1-11(2)9-13(14(18(24)25)12-7-8-26-10-12)16(22)21-15(17(23)20-6)19(3,4)5/h11-15H,7-10H2,1-6H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15?/m1/s1
InChIKeyIXGQMBYENDAGIO-MIGSVPMKSA-N
XLogP2.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohexanecarboxylic acid, 4(and 5)-methyl-2-(((2-oxotetrahydro-3-thienyl)amino)carbonyl)-
CID 3064727
(2S,3R)-2-cyclopentyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 9864092
3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
CID 18397653
3-[[3-Methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
CID 19356641
(2S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
CID 21971711
(2S,3R)-2-cyclopropyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 53633345
(2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid
CID 53940224
(2S,3R)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 57051815
(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 57261602
3,3-Dimethyl-2-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(thiolan-3-yl)ethyl]pentanoyl]amino]butanoic acid;fermium
CID 59081018
Fermium;2-[[2-[2-(hydroxyamino)-2-oxo-1-(thiolan-3-yl)ethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 59081089
3-[(1-Carboxy-2,2-dimethylpropyl)carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid;fermium
CID 59081218

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid?
The IUPAC name of (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid (CID 57072983) is (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid.
What is the SMILES notation for (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid?
The canonical SMILES for (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid is CNC(=O)C(NC(=O)C(CC(C)C)[C@H](C(=O)O)C1CCSC1)C(C)(C)C.
What is the InChIKey of (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid?
The InChIKey is IXGQMBYENDAGIO-MIGSVPMKSA-N. The full InChI is InChI=1S/C19H34N2O4S/c1-11(2)9-13(14(18(24)25)12-7-8-26-10-12)16(22)21-15(17(23)20-6)19(3,4)5/h11-15H,7-10H2,1-6H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15?/m1/s1.
What are the key properties of (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid?
(2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid has a molecular weight of 386.56 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-(thiolan-3-yl)hexanoic acid is sourced from PubChem (CID 57072983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).