(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid

C12H16N4O4S — CID 107826932

IUPAC(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)Nc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C12H16N4O4S/c13-9(17)5-7(10(18)19)14-11(20)16-12-15-6-3-1-2-4-8(6)21-12/h7H,1-5H2,(H2,13,17)(H,18,19)(H2,14,15,16,20)/t7-/m1/s1
InChIKeySMRKGPUWUJAAMQ-SSDOTTSWSA-N
MW312.35 g/mol
LogP0.47
Rot. Bonds5

About (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid

(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 107826932) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID107826932
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)Nc1nc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C12H16N4O4S/c13-9(17)5-7(10(18)19)14-11(20)16-12-15-6-3-1-2-4-8(6)21-12/h7H,1-5H2,(H2,13,17)(H,18,19)(H2,14,15,16,20)/t7-/m1/s1
InChIKeySMRKGPUWUJAAMQ-SSDOTTSWSA-N
XLogP0.47
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 104966049
methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
CID 96542541
(2R)-4-amino-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 114005864
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 79801356
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 146125582
1-[cyclopropyl(phenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824571
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66176793
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824649

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid (CID 107826932) is (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid is NC(=O)C[C@@H](NC(=O)Nc1nc2c(s1)CCCC2)C(=O)O.
What is the InChIKey of (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is SMRKGPUWUJAAMQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16N4O4S/c13-9(17)5-7(10(18)19)14-11(20)16-12-15-6-3-1-2-4-8(6)21-12/h7H,1-5H2,(H2,13,17)(H,18,19)(H2,14,15,16,20)/t7-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid?
(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107826932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).