4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid

C17H26N2O4S — CID 57067405

IUPAC4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
SMILESCN(C)c1ccc(C(S)C(CC(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(22)18-13(10-14(20)21)15(24)11-6-8-12(9-7-11)19(4)5/h6-9,13,15,24H,10H2,1-5H3,(H,18,22)(H,20,21)
InChIKeyVHQJXMZDRWYWCA-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.09
Rot. Bonds6

About 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid

4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid (PubChem CID 57067405) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
PubChem CID57067405
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
SMILESCN(C)c1ccc(C(S)C(CC(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(22)18-13(10-14(20)21)15(24)11-6-8-12(9-7-11)19(4)5/h6-9,13,15,24H,10H2,1-5H3,(H,18,22)(H,20,21)
InChIKeyVHQJXMZDRWYWCA-UHFFFAOYSA-N
XLogP3.09
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57305645
chloromethyl 3-[4-(dimethylamino)phenyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440522
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid (CID 57067405) is 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid is CN(C)c1ccc(C(S)C(CC(=O)O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
The InChIKey is VHQJXMZDRWYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2,3)23-16(22)18-13(10-14(20)21)15(24)11-6-8-12(9-7-11)19(4)5/h6-9,13,15,24H,10H2,1-5H3,(H,18,22)(H,20,21).
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid?
4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid has a molecular weight of 354.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 57067405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).