(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid

C16H22N2O5S — CID 119194008

IUPAC(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-3-11(2)14(16(20)21)17-15(19)12-6-4-7-13(10-12)18-8-5-9-24(18,22)23/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1
InChIKeyLQHPQKZFOJJCSC-FZMZJTMJSA-N
MW354.43 g/mol
LogP1.46
Rot. Bonds6

About (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 119194008) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
PubChem CID119194008
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-3-11(2)14(16(20)21)17-15(19)12-6-4-7-13(10-12)18-8-5-9-24(18,22)23/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1
InChIKeyLQHPQKZFOJJCSC-FZMZJTMJSA-N
XLogP1.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[1-(4-methylphenyl)ethyl]benzamide
CID 46586730
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 42333076
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate
CID 55494275
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25493244
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-methoxyphenyl)-phenylmethyl]benzamide
CID 24596783
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
N-[1-(3,4-dimethylphenyl)propyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 132661357
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 41483297
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
N-benzyl-N-[(2R)-butan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 30173781

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid (CID 119194008) is (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is LQHPQKZFOJJCSC-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-11(2)14(16(20)21)17-15(19)12-6-4-7-13(10-12)18-8-5-9-24(18,22)23/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).