3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H25N3O5S — CID 118138666

IUPAC3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC/N=C(/NC(=O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1)SC
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(25)20-13(15(23)24)10-11-6-8-12(9-7-11)14(22)21-16(19-4)27-5/h6-9,13H,10H2,1-5H3,(H,20,25)(H,23,24)(H,19,21,22)
InChIKeyVSRVETAXLSZMDX-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.29
Rot. Bonds5

About 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 118138666) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID118138666
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC/N=C(/NC(=O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1)SC
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(25)20-13(15(23)24)10-11-6-8-12(9-7-11)14(22)21-16(19-4)27-5/h6-9,13H,10H2,1-5H3,(H,20,25)(H,23,24)(H,19,21,22)
InChIKeyVSRVETAXLSZMDX-UHFFFAOYSA-N
XLogP2.29
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 118138666) is 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C/N=C(/NC(=O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1)SC.
What is the InChIKey of 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VSRVETAXLSZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)26-17(25)20-13(15(23)24)10-11-6-8-12(9-7-11)14(22)21-16(19-4)27-5/h6-9,13H,10H2,1-5H3,(H,20,25)(H,23,24)(H,19,21,22).
What are the key properties of 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 395.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 118138666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).