(2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid

C14H23N3O3S — CID 67406592

IUPAC(2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid
SMILESCCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-5-6-9(2)12(13(18)19)16-14(20)17(4)7-11-8-21-10(3)15-11/h8-9,12H,5-7H2,1-4H3,(H,16,20)(H,18,19)/t9-,12-/m0/s1
InChIKeyMXSMVXZLWRHEBT-CABZTGNLSA-N
MW313.42 g/mol
LogP2.48
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid

(2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid (PubChem CID 67406592) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid
PubChem CID67406592
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid
SMILESCCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-5-6-9(2)12(13(18)19)16-14(20)17(4)7-11-8-21-10(3)15-11/h8-9,12H,5-7H2,1-4H3,(H,16,20)(H,18,19)/t9-,12-/m0/s1
InChIKeyMXSMVXZLWRHEBT-CABZTGNLSA-N
XLogP2.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid (CID 67406592) is (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid is CCC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(C)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid?
The InChIKey is MXSMVXZLWRHEBT-CABZTGNLSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-5-6-9(2)12(13(18)19)16-14(20)17(4)7-11-8-21-10(3)15-11/h8-9,12H,5-7H2,1-4H3,(H,16,20)(H,18,19)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid?
(2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 67406592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).