benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H29N3O6 — CID 55944322

IUPACbenzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1ccccc1OCC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C23H29N3O6/c1-4-30-18-12-8-9-13-19(18)31-15-20(27)25-26-22(28)21(16(2)3)24-23(29)32-14-17-10-6-5-7-11-17/h5-13,16,21H,4,14-15H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyAUUHVXYPSDQCRE-NRFANRHFSA-N
MW443.50 g/mol
LogP2.56
Rot. Bonds10

About benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55944322) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55944322
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Namebenzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1ccccc1OCC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C23H29N3O6/c1-4-30-18-12-8-9-13-19(18)31-15-20(27)25-26-22(28)21(16(2)3)24-23(29)32-14-17-10-6-5-7-11-17/h5-13,16,21H,4,14-15H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyAUUHVXYPSDQCRE-NRFANRHFSA-N
XLogP2.56
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55944338
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55940762
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935782
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935783
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55944322) is benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOc1ccccc1OCC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AUUHVXYPSDQCRE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-4-30-18-12-8-9-13-19(18)31-15-20(27)25-26-22(28)21(16(2)3)24-23(29)32-14-17-10-6-5-7-11-17/h5-13,16,21H,4,14-15H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55944322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).