N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide

C18H19N5O6 — CID 101047254

IUPACN-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
SMILESNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O6/c19-6-7-20-18(25)16(8-12-4-2-1-3-5-12)21-17(24)13-9-14(22(26)27)11-15(10-13)23(28)29/h1-5,9-11,16H,6-8,19H2,(H,20,25)(H,21,24)/t16-/m0/s1
InChIKeyYLFCTIJFYUROJW-INIZCTEOSA-N
MW401.38 g/mol
LogP0.92
Rot. Bonds9

About N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide

N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 101047254) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
PubChem CID101047254
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC NameN-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
SMILESNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O6/c19-6-7-20-18(25)16(8-12-4-2-1-3-5-12)21-17(24)13-9-14(22(26)27)11-15(10-13)23(28)29/h1-5,9-11,16H,6-8,19H2,(H,20,25)(H,21,24)/t16-/m0/s1
InChIKeyYLFCTIJFYUROJW-INIZCTEOSA-N
XLogP0.92
TPSA170.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
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

(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide (CID 101047254) is N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide is NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is YLFCTIJFYUROJW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O6/c19-6-7-20-18(25)16(8-12-4-2-1-3-5-12)21-17(24)13-9-14(22(26)27)11-15(10-13)23(28)29/h1-5,9-11,16H,6-8,19H2,(H,20,25)(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide?
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 401.38 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 101047254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).