(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H21FN2O6S — CID 135133641

IUPAC(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1cc(N)c(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1F
InChIInChI=1S/C16H21FN2O6S/c1-16(2,3)25-15(23)19-11(13(20)21)7-26-12-6-9(17)8(5-10(12)18)14(22)24-4/h5-6,11H,7,18H2,1-4H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyQZFCCJMWKKRDCM-NSHDSACASA-N
MW388.42 g/mol
LogP2.26
Rot. Bonds6

About (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 135133641) has the molecular formula C16H21FN2O6S and a molecular weight of 388.42 g/mol. Its IUPAC name is (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID135133641
Molecular FormulaC16H21FN2O6S
Molecular Weight388.42 g/mol
Exact Mass388.11
IUPAC Name(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1cc(N)c(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1F
InChIInChI=1S/C16H21FN2O6S/c1-16(2,3)25-15(23)19-11(13(20)21)7-26-12-6-9(17)8(5-10(12)18)14(22)24-4/h5-6,11H,7,18H2,1-4H3,(H,19,23)(H,20,21)/t11-/m0/s1
InChIKeyQZFCCJMWKKRDCM-NSHDSACASA-N
XLogP2.26
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164874384
3-(5-bromo-4-methoxycarbonyl-2-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174204038
3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142502136
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
3-[(4-chloro-3-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 107881650
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoic acid
CID 69073693
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 135133641) is (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1cc(N)c(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1F.
What is the InChIKey of (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QZFCCJMWKKRDCM-NSHDSACASA-N. The full InChI is InChI=1S/C16H21FN2O6S/c1-16(2,3)25-15(23)19-11(13(20)21)7-26-12-6-9(17)8(5-10(12)18)14(22)24-4/h5-6,11H,7,18H2,1-4H3,(H,19,23)(H,20,21)/t11-/m0/s1.
What are the key properties of (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 135133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).