benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate

C36H39N3O7 — CID 165117038

IUPACbenzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
SMILESC[C@@](Cc1ccc(O)c(OCc2ccccc2)c1)(NNC(=O)CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H39N3O7/c1-36(34(42)45-25-28-14-7-3-8-15-28,23-30-19-20-31(40)32(22-30)44-24-27-12-5-2-6-13-27)39-38-33(41)18-11-21-37-35(43)46-26-29-16-9-4-10-17-29/h2-10,12-17,19-20,22,39-40H,11,18,21,23-26H2,1H3,(H,37,43)(H,38,41)/t36-/m0/s1
InChIKeyNUDKPGJLDGXFRD-BHVANESWSA-N
MW625.72 g/mol
LogP5.34
Rot. Bonds16

About benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate

benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate (PubChem CID 165117038) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
PubChem CID165117038
Molecular FormulaC36H39N3O7
Molecular Weight625.72 g/mol
Exact Mass625.28
IUPAC Namebenzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
SMILESC[C@@](Cc1ccc(O)c(OCc2ccccc2)c1)(NNC(=O)CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H39N3O7/c1-36(34(42)45-25-28-14-7-3-8-15-28,23-30-19-20-31(40)32(22-30)44-24-27-12-5-2-6-13-27)39-38-33(41)18-11-21-37-35(43)46-26-29-16-9-4-10-17-29/h2-10,12-17,19-20,22,39-40H,11,18,21,23-26H2,1H3,(H,37,43)(H,38,41)/t36-/m0/s1
InChIKeyNUDKPGJLDGXFRD-BHVANESWSA-N
XLogP5.34
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 71665204
(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
CID 131737186
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
CID 55904718

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?
The IUPAC name of benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate (CID 165117038) is benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?
The canonical SMILES for benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate is C[C@@](Cc1ccc(O)c(OCc2ccccc2)c1)(NNC(=O)CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?
The InChIKey is NUDKPGJLDGXFRD-BHVANESWSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-36(34(42)45-25-28-14-7-3-8-15-28,23-30-19-20-31(40)32(22-30)44-24-27-12-5-2-6-13-27)39-38-33(41)18-11-21-37-35(43)46-26-29-16-9-4-10-17-29/h2-10,12-17,19-20,22,39-40H,11,18,21,23-26H2,1H3,(H,37,43)(H,38,41)/t36-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?
benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate has a molecular weight of 625.72 g/mol, XLogP of 5.34, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate is sourced from PubChem (CID 165117038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).