tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C17H25N3O4 — CID 70354306

IUPACtert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(N)C(=O)c1ccccc1
InChIInChI=1S/C17H25N3O4/c1-11(2)13(19-16(23)24-17(3,4)5)15(22)20(18)14(21)12-9-7-6-8-10-12/h6-11,13H,18H2,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyJPQZYIXNECALJP-ZDUSSCGKSA-N
MW335.40 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70354306) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70354306
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(N)C(=O)c1ccccc1
InChIInChI=1S/C17H25N3O4/c1-11(2)13(19-16(23)24-17(3,4)5)15(22)20(18)14(21)12-9-7-6-8-10-12/h6-11,13H,18H2,1-5H3,(H,19,23)/t13-/m0/s1
InChIKeyJPQZYIXNECALJP-ZDUSSCGKSA-N
XLogP2.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
methyl (2R,3R)-3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131738318
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70354306) is tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(N)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JPQZYIXNECALJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)13(19-16(23)24-17(3,4)5)15(22)20(18)14(21)12-9-7-6-8-10-12/h6-11,13H,18H2,1-5H3,(H,19,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70354306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).