(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid

C16H21BrN2O6S — CID 175595965

IUPAC(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid
SMILESCOC(=O)c1cc(N)c(C(S)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1Br
InChIInChI=1S/C16H21BrN2O6S/c1-16(2,3)25-15(23)19-11(13(20)21)12(26)8-5-9(17)7(6-10(8)18)14(22)24-4/h5-6,11-12,26H,18H2,1-4H3,(H,19,23)(H,20,21)/t11-,12?/m0/s1
InChIKeyCWMUETOAXAPNOX-PXYINDEMSA-N
MW449.32 g/mol
LogP2.77
Rot. Bonds5

About (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid

(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid (PubChem CID 175595965) has the molecular formula C16H21BrN2O6S and a molecular weight of 449.32 g/mol. Its IUPAC name is (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid
PubChem CID175595965
Molecular FormulaC16H21BrN2O6S
Molecular Weight449.32 g/mol
Exact Mass448.03
IUPAC Name(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid
SMILESCOC(=O)c1cc(N)c(C(S)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1Br
InChIInChI=1S/C16H21BrN2O6S/c1-16(2,3)25-15(23)19-11(13(20)21)12(26)8-5-9(17)7(6-10(8)18)14(22)24-4/h5-6,11-12,26H,18H2,1-4H3,(H,19,23)(H,20,21)/t11-,12?/m0/s1
InChIKeyCWMUETOAXAPNOX-PXYINDEMSA-N
XLogP2.77
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135133641
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
3-(5-bromo-4-methoxycarbonyl-2-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174204038
(2S,3S)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 13488982
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 20871696
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113
(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67722195

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid (CID 175595965) is (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid is COC(=O)c1cc(N)c(C(S)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1Br.
What is the InChIKey of (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid?
The InChIKey is CWMUETOAXAPNOX-PXYINDEMSA-N. The full InChI is InChI=1S/C16H21BrN2O6S/c1-16(2,3)25-15(23)19-11(13(20)21)12(26)8-5-9(17)7(6-10(8)18)14(22)24-4/h5-6,11-12,26H,18H2,1-4H3,(H,19,23)(H,20,21)/t11-,12?/m0/s1.
What are the key properties of (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid?
(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid has a molecular weight of 449.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175595965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).