(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid

C8H15NO4S — CID 7058941

IUPAC(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
SMILESCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeySMVDAGFJQFGLJZ-NKWVEPMBSA-N
MW221.28 g/mol
LogP-0.37
Rot. Bonds4

About (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid

(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid (PubChem CID 7058941) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
PubChem CID7058941
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
SMILESCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeySMVDAGFJQFGLJZ-NKWVEPMBSA-N
XLogP-0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 4263871
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
2-(cyclopentylamino)butanoic acid
CID 60998249
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethylpropanamide
CID 43085824
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
CID 103239254
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631799
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid (CID 7058941) is (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid is CC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
The InChIKey is SMVDAGFJQFGLJZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid is sourced from PubChem (CID 7058941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).