tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate

C22H27ClN4O5 — CID 71054127

IUPACtert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27ClN4O5/c1-22(2,3)32-21(29)26-18(14-15-8-10-16(23)11-9-15)20(28)25-13-12-24-17-6-4-5-7-19(17)27(30)31/h4-11,18,24H,12-14H2,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyBMNOCETXCXSKQE-GOSISDBHSA-N
MW462.93 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 71054127) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID71054127
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Nametert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H27ClN4O5/c1-22(2,3)32-21(29)26-18(14-15-8-10-16(23)11-9-15)20(28)25-13-12-24-17-6-4-5-7-19(17)27(30)31/h4-11,18,24H,12-14H2,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyBMNOCETXCXSKQE-GOSISDBHSA-N
XLogP3.91
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate (CID 71054127) is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BMNOCETXCXSKQE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-22(2,3)32-21(29)26-18(14-15-8-10-16(23)11-9-15)20(28)25-13-12-24-17-6-4-5-7-19(17)27(30)31/h4-11,18,24H,12-14H2,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 462.93 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71054127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).