ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate

C21H34N2O5 — CID 101169016

IUPACethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C21H34N2O5/c1-4-28-21(27)13-19(25)17(11-15-8-6-5-7-9-15)23-20(26)12-18(24)16(22)10-14(2)3/h5-9,14,16-19,24-25H,4,10-13,22H2,1-3H3,(H,23,26)/t16-,17-,18-,19-/m0/s1
InChIKeyUEARNPZLTSPBSJ-VJANTYMQSA-N
MW394.51 g/mol
LogP1.15
Rot. Bonds12

About ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate

ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate (PubChem CID 101169016) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
PubChem CID101169016
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nameethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C21H34N2O5/c1-4-28-21(27)13-19(25)17(11-15-8-6-5-7-9-15)23-20(26)12-18(24)16(22)10-14(2)3/h5-9,14,16-19,24-25H,4,10-13,22H2,1-3H3,(H,23,26)/t16-,17-,18-,19-/m0/s1
InChIKeyUEARNPZLTSPBSJ-VJANTYMQSA-N
XLogP1.15
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate 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 (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate?
The IUPAC name of ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate (CID 101169016) is ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate is CCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@@H](N)CC(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate?
The InChIKey is UEARNPZLTSPBSJ-VJANTYMQSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-4-28-21(27)13-19(25)17(11-15-8-6-5-7-9-15)23-20(26)12-18(24)16(22)10-14(2)3/h5-9,14,16-19,24-25H,4,10-13,22H2,1-3H3,(H,23,26)/t16-,17-,18-,19-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate?
ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate has a molecular weight of 394.51 g/mol, XLogP of 1.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 101169016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).