1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate

C30H38N2O10 — CID 101039037

IUPAC1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOC(=O)C(C(=O)OCc1ccccc1)[C@@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N2O10/c1-20(32-29(38)42-30(2,3)4)26(35)31-15-16-39-27(36)25(28(37)41-19-22-13-9-6-10-14-22)23(33)17-24(34)40-18-21-11-7-5-8-12-21/h5-14,20,23,25,33H,15-19H2,1-4H3,(H,31,35)(H,32,38)/t20-,23-,25?/m0/s1
InChIKeyMUQATSVAQGEMSV-USTNKWEJSA-N
MW586.64 g/mol
LogP2.41
Rot. Bonds14

About 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate

1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate (PubChem CID 101039037) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate
PubChem CID101039037
Molecular FormulaC30H38N2O10
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Name1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOC(=O)C(C(=O)OCc1ccccc1)[C@@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N2O10/c1-20(32-29(38)42-30(2,3)4)26(35)31-15-16-39-27(36)25(28(37)41-19-22-13-9-6-10-14-22)23(33)17-24(34)40-18-21-11-7-5-8-12-21/h5-14,20,23,25,33H,15-19H2,1-4H3,(H,31,35)(H,32,38)/t20-,23-,25?/m0/s1
InChIKeyMUQATSVAQGEMSV-USTNKWEJSA-N
XLogP2.41
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
CID 165367167
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate (CID 101039037) is 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOC(=O)C(C(=O)OCc1ccccc1)[C@@H](O)CC(=O)OCc1ccccc1.
What is the InChIKey of 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate?
The InChIKey is MUQATSVAQGEMSV-USTNKWEJSA-N. The full InChI is InChI=1S/C30H38N2O10/c1-20(32-29(38)42-30(2,3)4)26(35)31-15-16-39-27(36)25(28(37)41-19-22-13-9-6-10-14-22)23(33)17-24(34)40-18-21-11-7-5-8-12-21/h5-14,20,23,25,33H,15-19H2,1-4H3,(H,31,35)(H,32,38)/t20-,23-,25?/m0/s1.
What are the key properties of 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate?
1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate has a molecular weight of 586.64 g/mol, XLogP of 2.41, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-dibenzyl 1-O-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl] (2S)-2-hydroxypropane-1,1,3-tricarboxylate is sourced from PubChem (CID 101039037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).