1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate

C23H28N2O5 — CID 58301914

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CNC(=O)Nc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-20(26)14-18(21(27)29-16-17-10-6-4-7-11-17)15-24-22(28)25-19-12-8-5-9-13-19/h4-13,18H,14-16H2,1-3H3,(H2,24,25,28)/t18-/m0/s1
InChIKeyFJIZZLDQBTXJSS-SFHVURJKSA-N
MW412.49 g/mol
LogP3.90
Rot. Bonds8

About 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate

1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate (PubChem CID 58301914) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
PubChem CID58301914
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CNC(=O)Nc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-20(26)14-18(21(27)29-16-17-10-6-4-7-11-17)15-24-22(28)25-19-12-8-5-9-13-19/h4-13,18H,14-16H2,1-3H3,(H2,24,25,28)/t18-/m0/s1
InChIKeyFJIZZLDQBTXJSS-SFHVURJKSA-N
XLogP3.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate 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

1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139834003
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate (CID 58301914) is 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate is CC(C)(C)OC(=O)C[C@@H](CNC(=O)Nc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate?
The InChIKey is FJIZZLDQBTXJSS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-20(26)14-18(21(27)29-16-17-10-6-4-7-11-17)15-24-22(28)25-19-12-8-5-9-13-19/h4-13,18H,14-16H2,1-3H3,(H2,24,25,28)/t18-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate?
1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate has a molecular weight of 412.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate is sourced from PubChem (CID 58301914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).