3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H22N2O6S — CID 175163390

IUPAC3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(SCC(NC(=O)OC(C)(C)C)C(=O)O)c(N)c1
InChIInChI=1S/C16H22N2O6S/c1-16(2,3)24-15(22)18-11(13(19)20)8-25-12-6-5-9(7-10(12)17)14(21)23-4/h5-7,11H,8,17H2,1-4H3,(H,18,22)(H,19,20)
InChIKeySNDRSTHMYNFFEJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.13
Rot. Bonds6

About 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175163390) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175163390
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(SCC(NC(=O)OC(C)(C)C)C(=O)O)c(N)c1
InChIInChI=1S/C16H22N2O6S/c1-16(2,3)24-15(22)18-11(13(19)20)8-25-12-6-5-9(7-10(12)17)14(21)23-4/h5-7,11H,8,17H2,1-4H3,(H,18,22)(H,19,20)
InChIKeySNDRSTHMYNFFEJ-UHFFFAOYSA-N
XLogP2.13
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135133641
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164874384
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
3-(5-bromo-4-methoxycarbonyl-2-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174204038
prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
CID 58604713

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175163390) is 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1ccc(SCC(NC(=O)OC(C)(C)C)C(=O)O)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SNDRSTHMYNFFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(22)18-11(13(19)20)8-25-12-6-5-9(7-10(12)17)14(21)23-4/h5-7,11H,8,17H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 370.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175163390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).