(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid

C10H18N2O5S — CID 28508726

IUPAC(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-6(2)8(9(13)14)12-10(15)11-7-3-4-18(16,17)5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1
InChIKeyWQENNCCHBPDCIV-SFYZADRCSA-N
MW278.33 g/mol
LogP-0.42
Rot. Bonds4

About (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 28508726) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid
PubChem CID28508726
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-6(2)8(9(13)14)12-10(15)11-7-3-4-18(16,17)5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1
InChIKeyWQENNCCHBPDCIV-SFYZADRCSA-N
XLogP-0.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 105945089
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CID 113303941
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CID 113364435
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CID 113502889
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CID 115521231
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CID 2857846
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CID 18917844
CID 18917844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid (CID 28508726) is (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WQENNCCHBPDCIV-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-6(2)8(9(13)14)12-10(15)11-7-3-4-18(16,17)5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 28508726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).