(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

C20H36N2O4 — CID 57261602

IUPAC(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCNC(=O)C(NC(=O)[C@@H](CC(C)C)[C@@H](C(=O)O)C1CCCC1)C(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-12(2)11-14(15(19(25)26)13-9-7-8-10-13)17(23)22-16(18(24)21-6)20(3,4)5/h12-16H,7-11H2,1-6H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-,16?/m0/s1
InChIKeyAFXACIXGXQOZAL-KSCSMHSMSA-N
MW368.52 g/mol
LogP2.82
Rot. Bonds8

About (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 57261602) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID57261602
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCNC(=O)C(NC(=O)[C@@H](CC(C)C)[C@@H](C(=O)O)C1CCCC1)C(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-12(2)11-14(15(19(25)26)13-9-7-8-10-13)17(23)22-16(18(24)21-6)20(3,4)5/h12-16H,7-11H2,1-6H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-,16?/m0/s1
InChIKeyAFXACIXGXQOZAL-KSCSMHSMSA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (CID 57261602) is (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is CNC(=O)C(NC(=O)[C@@H](CC(C)C)[C@@H](C(=O)O)C1CCCC1)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is AFXACIXGXQOZAL-KSCSMHSMSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-12(2)11-14(15(19(25)26)13-9-7-8-10-13)17(23)22-16(18(24)21-6)20(3,4)5/h12-16H,7-11H2,1-6H3,(H,21,24)(H,22,23)(H,25,26)/t14-,15-,16?/m0/s1.
What are the key properties of (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
(2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 368.52 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-cyclopentyl-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 57261602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).