(2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid

C12H20N2O6S — CID 107829057

IUPAC(2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC1CCS(=O)CC1)C(=O)O
InChIInChI=1S/C12H20N2O6S/c1-20-10(15)3-2-9(11(16)17)14-12(18)13-8-4-6-21(19)7-5-8/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9-,21?/m0/s1
InChIKeyRKDVAWGTDBSYFO-VOXJQSTESA-N
MW320.37 g/mol
LogP-0.40
Rot. Bonds6

About (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid

(2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid (PubChem CID 107829057) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid
PubChem CID107829057
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name(2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC1CCS(=O)CC1)C(=O)O
InChIInChI=1S/C12H20N2O6S/c1-20-10(15)3-2-9(11(16)17)14-12(18)13-8-4-6-21(19)7-5-8/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9-,21?/m0/s1
InChIKeyRKDVAWGTDBSYFO-VOXJQSTESA-N
XLogP-0.40
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826516
(2S)-5-methoxy-5-oxo-2-(piperidin-4-ylcarbamoylamino)pentanoic acid
CID 107826517
(2R)-5-methoxy-2-[(3-methylcyclobutyl)carbamoylamino]-5-oxopentanoic acid
CID 114005833
(2S)-2-[(3,3-dimethylcyclopentyl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107829339
(2R)-2-(cyclobutylcarbamoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931687
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107827918
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826543
2-(cyclohexylcarbamoylamino)-4-methoxybutanoic acid
CID 62478798
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
CID 61198418
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-(oxan-4-ylcarbamoylamino)pentanedioic acid
CID 61202775

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid (CID 107829057) is (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid is COC(=O)CC[C@H](NC(=O)NC1CCS(=O)CC1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is RKDVAWGTDBSYFO-VOXJQSTESA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-20-10(15)3-2-9(11(16)17)14-12(18)13-8-4-6-21(19)7-5-8/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,9-,21?/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid?
(2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 320.37 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-[(1-oxothian-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107829057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).