4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide

C24H31N3O5S — CID 11225255

IUPAC4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide
SMILESCOc1ccc(CCC(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-32-20-12-9-18(10-13-20)11-14-22(28)26-21(17-33-15-5-8-23(29)27-31)24(30)25-16-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,21,31H,5,8,11,14-17H2,1H3,(H,25,30)(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyYUWLYPZCWRLCMM-NRFANRHFSA-N
MW473.60 g/mol
LogP2.45
Rot. Bonds14

About 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide

4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide (PubChem CID 11225255) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide
PubChem CID11225255
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide
SMILESCOc1ccc(CCC(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-32-20-12-9-18(10-13-20)11-14-22(28)26-21(17-33-15-5-8-23(29)27-31)24(30)25-16-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,21,31H,5,8,11,14-17H2,1H3,(H,25,30)(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyYUWLYPZCWRLCMM-NRFANRHFSA-N
XLogP2.45
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide?
The IUPAC name of 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide (CID 11225255) is 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide.
What is the SMILES notation for 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide?
The canonical SMILES for 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide is COc1ccc(CCC(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide?
The InChIKey is YUWLYPZCWRLCMM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-32-20-12-9-18(10-13-20)11-14-22(28)26-21(17-33-15-5-8-23(29)27-31)24(30)25-16-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,21,31H,5,8,11,14-17H2,1H3,(H,25,30)(H,26,28)(H,27,29)/t21-/m0/s1.
What are the key properties of 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide?
4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide has a molecular weight of 473.60 g/mol, XLogP of 2.45, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide is sourced from PubChem (CID 11225255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).