(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid

C11H17N3O3S — CID 70076569

IUPAC(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
SMILESCC(CC(=O)N(C)Cc1cncs1)[C@H](N)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(10(12)11(16)17)3-9(15)14(2)5-8-4-13-6-18-8/h4,6-7,10H,3,5,12H2,1-2H3,(H,16,17)/t7?,10-/m0/s1
InChIKeyHIMDWVHYYJXJJX-MHPPCMCBSA-N
MW271.34 g/mol
LogP0.54
Rot. Bonds6

About (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid

(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid (PubChem CID 70076569) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
PubChem CID70076569
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
SMILESCC(CC(=O)N(C)Cc1cncs1)[C@H](N)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7(10(12)11(16)17)3-9(15)14(2)5-8-4-13-6-18-8/h4,6-7,10H,3,5,12H2,1-2H3,(H,16,17)/t7?,10-/m0/s1
InChIKeyHIMDWVHYYJXJJX-MHPPCMCBSA-N
XLogP0.54
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
CID 70077525
(2S)-4-[methyl(1,3-thiazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 89929961
(2R)-2-(2-hydroxyethyl)-4-[methyl(1,3-thiazol-5-ylmethyl)amino]-4-oxobutanoic acid
CID 89929963
2-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54875988
5-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 54876002
3-Methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
CID 55155604
3,3-Dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 55157306
5-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
CID 61281011
2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 61282560
3-Methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 61509181
(2S,3S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 61509268
5-Amino-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 61509306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid (CID 70076569) is (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid is CC(CC(=O)N(C)Cc1cncs1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid?
The InChIKey is HIMDWVHYYJXJJX-MHPPCMCBSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(10(12)11(16)17)3-9(15)14(2)5-8-4-13-6-18-8/h4,6-7,10H,3,5,12H2,1-2H3,(H,16,17)/t7?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid?
(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 70076569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).