2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid

C14H23N3O4S — CID 18758921

IUPAC2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCCN(CC)c1nc(COC(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H23N3O4S/c1-5-17(6-2)13-15-10(8-22-13)7-21-14(20)16-11(9(3)4)12(18)19/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyGLUWTMDAAPXFCA-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.32
Rot. Bonds8

About 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid

2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid (PubChem CID 18758921) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid
PubChem CID18758921
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCCN(CC)c1nc(COC(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H23N3O4S/c1-5-17(6-2)13-15-10(8-22-13)7-21-14(20)16-11(9(3)4)12(18)19/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyGLUWTMDAAPXFCA-UHFFFAOYSA-N
XLogP2.32
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoic acid
CID 15850562
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
CID 18939663
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
N,N-diethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine
CID 59569175
benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10669657
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid
CID 10611874
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid
CID 70075528
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid (CID 18758921) is 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid is CCN(CC)c1nc(COC(=O)NC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is GLUWTMDAAPXFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-5-17(6-2)13-15-10(8-22-13)7-21-14(20)16-11(9(3)4)12(18)19/h8-9,11H,5-7H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid?
2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 329.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18758921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).