(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid

C14H21N3O4S — CID 15850562

IUPAC(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1csc(N2CCCC2)n1)C(=O)O
InChIInChI=1S/C14H21N3O4S/c1-9(2)11(12(18)19)16-14(20)21-7-10-8-22-13(15-10)17-5-3-4-6-17/h8-9,11H,3-7H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyCKXZBPHRGMUHGF-NSHDSACASA-N
MW327.41 g/mol
LogP2.08
Rot. Bonds6

About (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid

(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid (PubChem CID 15850562) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid
PubChem CID15850562
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1csc(N2CCCC2)n1)C(=O)O
InChIInChI=1S/C14H21N3O4S/c1-9(2)11(12(18)19)16-14(20)21-7-10-8-22-13(15-10)17-5-3-4-6-17/h8-9,11H,3-7H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyCKXZBPHRGMUHGF-NSHDSACASA-N
XLogP2.08
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid with MolForge

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Related Compounds

2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid
CID 18758921
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
CID 18939663
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,2-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22862861
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54233473
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862863
(2S)-2-amino-3,3-dimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119888192
(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl 2,2-dimethylpropanoate
CID 174585366
4-amino-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 120565652
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
2-amino-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)acetic acid
CID 104527258

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid (CID 15850562) is (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid is CC(C)[C@H](NC(=O)OCc1csc(N2CCCC2)n1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid?
The InChIKey is CKXZBPHRGMUHGF-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9(2)11(12(18)19)16-14(20)21-7-10-8-22-13(15-10)17-5-3-4-6-17/h8-9,11H,3-7H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid has a molecular weight of 327.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 15850562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).