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

C17H17N3O5 — CID 67654801

IUPACbenzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-12(18-17(22)25-11-13-7-3-2-4-8-13)16(21)19-14-9-5-6-10-15(14)20(23)24/h2-10,12H,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyNAYOBRNZJXZIBL-LBPRGKRZSA-N
MW343.34 g/mol
LogP2.85
Rot. Bonds6

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

benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 67654801) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID67654801
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Namebenzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-12(18-17(22)25-11-13-7-3-2-4-8-13)16(21)19-14-9-5-6-10-15(14)20(23)24/h2-10,12H,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyNAYOBRNZJXZIBL-LBPRGKRZSA-N
XLogP2.85
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 92846725
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
CID 132597919
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
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)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate (CID 67654801) is benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is NAYOBRNZJXZIBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-12(18-17(22)25-11-13-7-3-2-4-8-13)16(21)19-14-9-5-6-10-15(14)20(23)24/h2-10,12H,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 343.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67654801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).