benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C31H37N3O8 — CID 143223921

IUPACbenzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1.O=C(NNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H16N2O4.C15H21NO4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14;1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11/h1-10H,11-12H2,(H,17,19)(H,18,20);5-9,12H,10H2,1-4H3,(H,16,18)
InChIKeyGTLZEQLVIHUNDS-UHFFFAOYSA-N
MW579.65 g/mol
LogP5.57
Rot. Bonds8

About benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 143223921) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID143223921
Molecular FormulaC31H37N3O8
Molecular Weight579.65 g/mol
Exact Mass579.26
IUPAC Namebenzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1.O=C(NNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H16N2O4.C15H21NO4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14;1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11/h1-10H,11-12H2,(H,17,19)(H,18,20);5-9,12H,10H2,1-4H3,(H,16,18)
InChIKeyGTLZEQLVIHUNDS-UHFFFAOYSA-N
XLogP5.57
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
tert-butyl N-[(1S)-3,3-dideuterio-3-hydroxy-1-phenylpropyl]carbamate;methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;sulfane
CID 159712544
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774

Frequently Asked Questions

What is the IUPAC name of benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 143223921) is benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1.O=C(NNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is GTLZEQLVIHUNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.C15H21NO4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14;1-15(2,3)20-14(18)16-12(10-13(17)19-4)11-8-6-5-7-9-11/h1-10H,11-12H2,(H,17,19)(H,18,20);5-9,12H,10H2,1-4H3,(H,16,18).
What are the key properties of benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 579.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 143223921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).