tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate

C19H29N3O5 — CID 100651422

IUPACtert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
SMILESCc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29N3O5/c1-12-8-10-13(11-9-12)14(20-16(24)26-18(2,3)4)15(23)21-22-17(25)27-19(5,6)7/h8-11,14H,1-7H3,(H,20,24)(H,21,23)(H,22,25)/t14-/m0/s1
InChIKeyJAOBMMPAGHKYCE-AWEZNQCLSA-N
MW379.46 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate

tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate (PubChem CID 100651422) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
PubChem CID100651422
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
SMILESCc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29N3O5/c1-12-8-10-13(11-9-12)14(20-16(24)26-18(2,3)4)15(23)21-22-17(25)27-19(5,6)7/h8-11,14H,1-7H3,(H,20,24)(H,21,23)(H,22,25)/t14-/m0/s1
InChIKeyJAOBMMPAGHKYCE-AWEZNQCLSA-N
XLogP3.12
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
tert-butyl N-[(1S)-2-[[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]amino]-1-(4-methylphenyl)-2-oxoethyl]carbamate
CID 100651616
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[[2-methoxy-2-(4-methoxyphenyl)acetyl]amino]carbamate
CID 67067315
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate (CID 100651422) is tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate is Cc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate?
The InChIKey is JAOBMMPAGHKYCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-12-8-10-13(11-9-12)14(20-16(24)26-18(2,3)4)15(23)21-22-17(25)27-19(5,6)7/h8-11,14H,1-7H3,(H,20,24)(H,21,23)(H,22,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate?
tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate has a molecular weight of 379.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate is sourced from PubChem (CID 100651422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).