methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate

C23H27N3O4 — CID 67772491

IUPACmethyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=C[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)c1
InChIInChI=1S/C23H27N3O4/c1-16(24)22(28)26-19(12-11-17-7-4-3-5-8-17)13-14-21(27)25-20-10-6-9-18(15-20)23(29)30-2/h3-10,13-16,19H,11-12,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,19-/m0/s1
InChIKeyFUMSNQVFWZXHEK-LPHOPBHVSA-N
MW409.49 g/mol
LogP2.43
Rot. Bonds9

About methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate

methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate (PubChem CID 67772491) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
PubChem CID67772491
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=C[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)c1
InChIInChI=1S/C23H27N3O4/c1-16(24)22(28)26-19(12-11-17-7-4-3-5-8-17)13-14-21(27)25-20-10-6-9-18(15-20)23(29)30-2/h3-10,13-16,19H,11-12,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,19-/m0/s1
InChIKeyFUMSNQVFWZXHEK-LPHOPBHVSA-N
XLogP2.43
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate 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 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate (CID 67772491) is methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C=C[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)c1.
What is the InChIKey of methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
The InChIKey is FUMSNQVFWZXHEK-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(24)22(28)26-19(12-11-17-7-4-3-5-8-17)13-14-21(27)25-20-10-6-9-18(15-20)23(29)30-2/h3-10,13-16,19H,11-12,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,19-/m0/s1.
What are the key properties of methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate has a molecular weight of 409.49 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate is sourced from PubChem (CID 67772491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).