1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate

C23H27NO6 — CID 59066095

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-20(25)14-19(21(26)28-15-17-10-6-4-7-11-17)24-22(27)29-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyKAQJBBPVGBMCAJ-IBGZPJMESA-N
MW413.47 g/mol
LogP3.76
Rot. Bonds8

About 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate

1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 59066095) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
PubChem CID59066095
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-20(25)14-19(21(26)28-15-17-10-6-4-7-11-17)24-22(27)29-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyKAQJBBPVGBMCAJ-IBGZPJMESA-N
XLogP3.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)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

N-(Benzyloxycarbonyl)aspartic acid
CID 2723942
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
Benzyloxycarbonyl-valyl-alanyl-aspartic acid
CID 9845918
N-Carbobenzoyl-DL-valine
CID 97743
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234
Reversin 121
CID 9939298
Methyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 294932

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate (CID 59066095) is 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
The InChIKey is KAQJBBPVGBMCAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-20(25)14-19(21(26)28-15-17-10-6-4-7-11-17)24-22(27)29-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate?
1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 413.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 59066095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).