[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate

C17H17N3O5 — CID 7878830

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(N)=O
InChIInChI=1S/C17H17N3O5/c1-11(16(18)21)25-17(22)14-9-13(20(23)24)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H2,18,21)/t11-/m0/s1
InChIKeyRYDHGHBKRKLUSM-NSHDSACASA-N
MW343.34 g/mol
LogP2.24
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 7878830) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID7878830
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(N)=O
InChIInChI=1S/C17H17N3O5/c1-11(16(18)21)25-17(22)14-9-13(20(23)24)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H2,18,21)/t11-/m0/s1
InChIKeyRYDHGHBKRKLUSM-NSHDSACASA-N
XLogP2.24
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
CID 24518636
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate (CID 7878830) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate is C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is RYDHGHBKRKLUSM-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(16(18)21)25-17(22)14-9-13(20(23)24)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H2,18,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 7878830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).