ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate

C27H33N3O7 — CID 24970741

IUPACethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
InChIInChI=1S/C27H33N3O7/c1-5-37-27(36)20(14-18-10-7-6-8-11-18)28-25(34)21(15-31)29-26(35)23(16(2)3)30-24(33)19-12-9-13-22(32)17(19)4/h6-14,16,21,23,31-32H,5,15H2,1-4H3,(H,28,34)(H,29,35)(H,30,33)/b20-14-/t21-,23-/m0/s1
InChIKeyKJFABJLNZWRWRK-UZMOGPCDSA-N
MW511.58 g/mol
LogP1.65
Rot. Bonds11

About ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate

ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate (PubChem CID 24970741) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
PubChem CID24970741
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Nameethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
InChIInChI=1S/C27H33N3O7/c1-5-37-27(36)20(14-18-10-7-6-8-11-18)28-25(34)21(15-31)29-26(35)23(16(2)3)30-24(33)19-12-9-13-22(32)17(19)4/h6-14,16,21,23,31-32H,5,15H2,1-4H3,(H,28,34)(H,29,35)(H,30,33)/b20-14-/t21-,23-/m0/s1
InChIKeyKJFABJLNZWRWRK-UZMOGPCDSA-N
XLogP1.65
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate 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 ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate (CID 24970741) is ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C.
What is the InChIKey of ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
The InChIKey is KJFABJLNZWRWRK-UZMOGPCDSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-5-37-27(36)20(14-18-10-7-6-8-11-18)28-25(34)21(15-31)29-26(35)23(16(2)3)30-24(33)19-12-9-13-22(32)17(19)4/h6-14,16,21,23,31-32H,5,15H2,1-4H3,(H,28,34)(H,29,35)(H,30,33)/b20-14-/t21-,23-/m0/s1.
What are the key properties of ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate?
ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate has a molecular weight of 511.58 g/mol, XLogP of 1.65, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 24970741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).