benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C20H22N4O6 — CID 74765224

IUPACbenzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O6/c1-13(19(26)23-16-8-10-17(11-9-16)24(28)29)21-18(25)14(2)22-20(27)30-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)
InChIKeyTUBKJDFIMPSKNT-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.35
Rot. Bonds8

About benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 74765224) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID74765224
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namebenzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O6/c1-13(19(26)23-16-8-10-17(11-9-16)24(28)29)21-18(25)14(2)22-20(27)30-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)
InChIKeyTUBKJDFIMPSKNT-UHFFFAOYSA-N
XLogP2.35
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 54491190
benzyl N-(4-nitroanilino)carbamate
CID 101274161
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 74765224) is benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is TUBKJDFIMPSKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-13(19(26)23-16-8-10-17(11-9-16)24(28)29)21-18(25)14(2)22-20(27)30-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26).
What are the key properties of benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 414.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 74765224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).