benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

C26H34N2O6 — CID 59217779

IUPACbenzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
SMILESCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O6/c1-26(2,3)34-25(31)28-21(15-16-32-4)23(29)27-22(17-19-11-7-5-8-12-19)24(30)33-18-20-13-9-6-10-14-20/h5-14,21-22H,15-18H2,1-4H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyLJZIHRKBTAZZIF-VXKWHMMOSA-N
MW470.57 g/mol
LogP3.39
Rot. Bonds11

About benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 59217779) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
PubChem CID59217779
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Namebenzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
SMILESCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O6/c1-26(2,3)34-25(31)28-21(15-16-32-4)23(29)27-22(17-19-11-7-5-8-12-19)24(30)33-18-20-13-9-6-10-14-20/h5-14,21-22H,15-18H2,1-4H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyLJZIHRKBTAZZIF-VXKWHMMOSA-N
XLogP3.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate (CID 59217779) is benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate is COCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is LJZIHRKBTAZZIF-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-26(2,3)34-25(31)28-21(15-16-32-4)23(29)27-22(17-19-11-7-5-8-12-19)24(30)33-18-20-13-9-6-10-14-20/h5-14,21-22H,15-18H2,1-4H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 470.57 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59217779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).