(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H24N2O5S — CID 66969828

IUPAC(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1CN(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)CS1
InChIInChI=1S/C14H24N2O5S/c1-9-6-16(11(17)8-22-9)7-10(5-12(18)19)15-13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyMIIKSLGTOVIHAP-AXDSSHIGSA-N
MW332.42 g/mol
LogP1.32
Rot. Bonds5

About (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 66969828) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID66969828
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1CN(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)CS1
InChIInChI=1S/C14H24N2O5S/c1-9-6-16(11(17)8-22-9)7-10(5-12(18)19)15-13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyMIIKSLGTOVIHAP-AXDSSHIGSA-N
XLogP1.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168701474
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168661576
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168674691
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68515882

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 66969828) is (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC1CN(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)CS1.
What is the InChIKey of (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MIIKSLGTOVIHAP-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-9-6-16(11(17)8-22-9)7-10(5-12(18)19)15-13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,20)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 332.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 66969828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).