(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid

C15H17NO6S — CID 7578064

IUPAC(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCC1=Cc2ccccc2S1(=O)=O)C(=O)O
InChIInChI=1S/C15H17NO6S/c1-9(2)13(14(17)18)16-15(19)22-8-11-7-10-5-3-4-6-12(10)23(11,20)21/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyMNIQMWXZEBFKHP-ZDUSSCGKSA-N
MW339.37 g/mol
LogP1.65
Rot. Bonds5

About (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid

(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid (PubChem CID 7578064) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid
PubChem CID7578064
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCC1=Cc2ccccc2S1(=O)=O)C(=O)O
InChIInChI=1S/C15H17NO6S/c1-9(2)13(14(17)18)16-15(19)22-8-11-7-10-5-3-4-6-12(10)23(11,20)21/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyMNIQMWXZEBFKHP-ZDUSSCGKSA-N
XLogP1.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid
CID 66837184
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
CID 18939663
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid (CID 7578064) is (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)OCC1=Cc2ccccc2S1(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is MNIQMWXZEBFKHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-9(2)13(14(17)18)16-15(19)22-8-11-7-10-5-3-4-6-12(10)23(11,20)21/h3-7,9,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid?
(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 339.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 7578064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).