benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

C23H28N2O5 — CID 56983510

IUPACbenzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)CNC(=O)CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-17(2)14-24-21(26)13-20(22(27)29-15-18-9-5-3-6-10-18)25-23(28)30-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyLTIIEUDRTLADMZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.19
Rot. Bonds10

About benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 56983510) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID56983510
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namebenzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)CNC(=O)CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-17(2)14-24-21(26)13-20(22(27)29-15-18-9-5-3-6-10-18)25-23(28)30-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyLTIIEUDRTLADMZ-UHFFFAOYSA-N
XLogP3.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
benzyl N-[(2R)-4-(benzylamino)-4-oxobutan-2-yl]carbamate
CID 102063559
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (CID 56983510) is benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is CC(C)CNC(=O)CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LTIIEUDRTLADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-17(2)14-24-21(26)13-20(22(27)29-15-18-9-5-3-6-10-18)25-23(28)30-16-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 412.49 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 56983510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).