2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid

C15H23N3O5S — CID 129332794

IUPAC2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CN2CSCC2=O)CC1
InChIInChI=1S/C15H23N3O5S/c1-11(19)18(8-15(22)23)12-3-2-5-16(6-4-12)13(20)7-17-10-24-9-14(17)21/h12H,2-10H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyDUQAVCQQJFLUKT-LBPRGKRZSA-N
MW357.43 g/mol
LogP-0.17
Rot. Bonds5

About 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid

2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid (PubChem CID 129332794) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
PubChem CID129332794
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CN2CSCC2=O)CC1
InChIInChI=1S/C15H23N3O5S/c1-11(19)18(8-15(22)23)12-3-2-5-16(6-4-12)13(20)7-17-10-24-9-14(17)21/h12H,2-10H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyDUQAVCQQJFLUKT-LBPRGKRZSA-N
XLogP-0.17
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

3-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 128848247
1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylic acid
CID 43170988
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
CID 128995305
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
3-[1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidin-4-yl]oxypropanoic acid
CID 63870414
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
methyl 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylate
CID 78919114
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 79028449
3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride
CID 120818727
3-[2-oxo-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 56797721

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid (CID 129332794) is 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CN2CSCC2=O)CC1.
What is the InChIKey of 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
The InChIKey is DUQAVCQQJFLUKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11(19)18(8-15(22)23)12-3-2-5-16(6-4-12)13(20)7-17-10-24-9-14(17)21/h12H,2-10H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid has a molecular weight of 357.43 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129332794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).