methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate

C23H26N4O3S2 — CID 167119175

IUPACmethyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)N(N)/C=C(\N)CNSc1ccc(-c2ccccc2)s1
InChIInChI=1S/C23H26N4O3S2/c1-30-23(29)20(13-16-7-9-19(28)10-8-16)27(25)15-18(24)14-26-32-22-12-11-21(31-22)17-5-3-2-4-6-17/h2-12,15,20,26,28H,13-14,24-25H2,1H3/b18-15-/t20-/m1/s1
InChIKeyINXVBALSZILMTP-XLEPWJDSSA-N
MW470.62 g/mol
LogP3.48
Rot. Bonds10

About methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 167119175) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID167119175
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Namemethyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)N(N)/C=C(\N)CNSc1ccc(-c2ccccc2)s1
InChIInChI=1S/C23H26N4O3S2/c1-30-23(29)20(13-16-7-9-19(28)10-8-16)27(25)15-18(24)14-26-32-22-12-11-21(31-22)17-5-3-2-4-6-17/h2-12,15,20,26,28H,13-14,24-25H2,1H3/b18-15-/t20-/m1/s1
InChIKeyINXVBALSZILMTP-XLEPWJDSSA-N
XLogP3.48
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 167119175) is methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)N(N)/C=C(\N)CNSc1ccc(-c2ccccc2)s1.
What is the InChIKey of methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is INXVBALSZILMTP-XLEPWJDSSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-30-23(29)20(13-16-7-9-19(28)10-8-16)27(25)15-18(24)14-26-32-22-12-11-21(31-22)17-5-3-2-4-6-17/h2-12,15,20,26,28H,13-14,24-25H2,1H3/b18-15-/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 470.62 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 167119175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).