tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate

C16H21N3O7 — CID 88660399

IUPACtert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O7/c1-10(17-15(22)26-16(2,3)4)13(20)18(25-5)14(21)11-6-8-12(9-7-11)19(23)24/h6-10H,1-5H3,(H,17,22)/t10-/m0/s1
InChIKeyPFCQGALUHHKYIQ-JTQLQIEISA-N
MW367.36 g/mol
LogP2.04
Rot. Bonds5

About tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 88660399) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID88660399
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Nametert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O7/c1-10(17-15(22)26-16(2,3)4)13(20)18(25-5)14(21)11-6-8-12(9-7-11)19(23)24/h6-10H,1-5H3,(H,17,22)/t10-/m0/s1
InChIKeyPFCQGALUHHKYIQ-JTQLQIEISA-N
XLogP2.04
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
CID 158392648
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate (CID 88660399) is tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate is CON(C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PFCQGALUHHKYIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O7/c1-10(17-15(22)26-16(2,3)4)13(20)18(25-5)14(21)11-6-8-12(9-7-11)19(23)24/h6-10H,1-5H3,(H,17,22)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 367.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 88660399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).