5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid

C10H18N2O4S — CID 175192087

IUPAC5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)S
InChIInChI=1S/C10H18N2O4S/c1-10(2,3)16-9(15)12-6(8(14)17)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,15)(H,14,17)
InChIKeyJDAFXXWUARXQAS-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.60
Rot. Bonds5

About 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid

5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid (PubChem CID 175192087) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid.

Molecular Properties

Compound Name5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
PubChem CID175192087
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)S
InChIInChI=1S/C10H18N2O4S/c1-10(2,3)16-9(15)12-6(8(14)17)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,15)(H,14,17)
InChIKeyJDAFXXWUARXQAS-UHFFFAOYSA-N
XLogP0.60
TPSA98.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11049014
(3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 7010014
N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 23649998
tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23256080
3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174666791

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
The IUPAC name of 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid (CID 175192087) is 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid.
What is the SMILES notation for 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
The canonical SMILES for 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid is CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)S.
What is the InChIKey of 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
The InChIKey is JDAFXXWUARXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-10(2,3)16-9(15)12-6(8(14)17)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,15)(H,14,17).
What are the key properties of 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid?
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid has a molecular weight of 262.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid is sourced from PubChem (CID 175192087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).