(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid

C19H22N2O3S2 — CID 59764137

IUPAC(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid
SMILES[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C19H22N2O3S2/c1-18(2,3)26(24)21-19(4,11-17(22)23)16-10-14(12-25-16)13-7-6-8-15(9-13)20-5/h6-10,12,21H,11H2,1-4H3,(H,22,23)/t19-,26?/m0/s1
InChIKeyDABFXHZIBDMORQ-SXMXNQBWSA-N
MW390.53 g/mol
LogP4.71
Rot. Bonds6

About (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid

(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid (PubChem CID 59764137) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid
PubChem CID59764137
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid
SMILES[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C19H22N2O3S2/c1-18(2,3)26(24)21-19(4,11-17(22)23)16-10-14(12-25-16)13-7-6-8-15(9-13)20-5/h6-10,12,21H,11H2,1-4H3,(H,22,23)/t19-,26?/m0/s1
InChIKeyDABFXHZIBDMORQ-SXMXNQBWSA-N
XLogP4.71
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692432
trans-(1S,2R)-1-[[5-(3-aminophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692596
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 59764133
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
CID 59764157
3-[4-[4-[3-(Propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid
CID 69253794
cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid
CID 69460071
2-[3-[(3-Aminophenyl)methyl]thiophen-2-yl]acetic acid
CID 69646705
2-[(2S)-2-[5-[4-(4-aminophenyl)phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69911974
2-[(2S)-2-[5-[4-[4-(methanesulfonamido)phenyl]phenyl]thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 69913349
2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-4-trimethylsilylbutanoic acid
CID 69913604
2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylbutanoic acid
CID 69913605
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid
CID 70314627

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid?
The IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid (CID 59764137) is (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid is [C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)c2)c1.
What is the InChIKey of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid?
The InChIKey is DABFXHZIBDMORQ-SXMXNQBWSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-18(2,3)26(24)21-19(4,11-17(22)23)16-10-14(12-25-16)13-7-6-8-15(9-13)20-5/h6-10,12,21H,11H2,1-4H3,(H,22,23)/t19-,26?/m0/s1.
What are the key properties of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid?
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid has a molecular weight of 390.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid is sourced from PubChem (CID 59764137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).