(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C12H22N2O5S — CID 104764201

IUPAC(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC1(CNC(=O)N[C@@H](CCSC)C(=O)O)CCOC1
InChIInChI=1S/C12H22N2O5S/c1-18-12(4-5-19-8-12)7-13-11(17)14-9(10(15)16)3-6-20-2/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-,12?/m0/s1
InChIKeyQNGMCARQXIELNW-QHGLUPRGSA-N
MW306.38 g/mol
LogP0.30
Rot. Bonds8

About (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104764201) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104764201
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOC1(CNC(=O)N[C@@H](CCSC)C(=O)O)CCOC1
InChIInChI=1S/C12H22N2O5S/c1-18-12(4-5-19-8-12)7-13-11(17)14-9(10(15)16)3-6-20-2/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-,12?/m0/s1
InChIKeyQNGMCARQXIELNW-QHGLUPRGSA-N
XLogP0.30
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid
CID 104764209
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid
CID 113450709
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]propanamide
CID 104764442
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]acetamide
CID 104764443
propan-2-yl N-[(3-methoxyoxolan-3-yl)methyl]carbamate
CID 116657841
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
N-[(3-methoxyoxolan-3-yl)methyl]-2-(methylamino)propanamide
CID 104761397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 104764201) is (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is COC1(CNC(=O)N[C@@H](CCSC)C(=O)O)CCOC1.
What is the InChIKey of (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QNGMCARQXIELNW-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-18-12(4-5-19-8-12)7-13-11(17)14-9(10(15)16)3-6-20-2/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-,12?/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104764201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).