methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate

C19H19N3O6 — CID 59048527

IUPACmethyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(N)=O)NC(=O)c1cc([N+](=O)[O-])ccc1-c1ccccc1
InChIInChI=1S/C19H19N3O6/c1-28-19(25)16(9-10-17(20)23)21-18(24)15-11-13(22(26)27)7-8-14(15)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,20,23)(H,21,24)/t16-/m0/s1
InChIKeyBWAVJHAEIGGCSF-INIZCTEOSA-N
MW385.38 g/mol
LogP1.80
Rot. Bonds8

About methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate (PubChem CID 59048527) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate
PubChem CID59048527
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Namemethyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(N)=O)NC(=O)c1cc([N+](=O)[O-])ccc1-c1ccccc1
InChIInChI=1S/C19H19N3O6/c1-28-19(25)16(9-10-17(20)23)21-18(24)15-11-13(22(26)27)7-8-14(15)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,20,23)(H,21,24)/t16-/m0/s1
InChIKeyBWAVJHAEIGGCSF-INIZCTEOSA-N
XLogP1.80
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.80
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

SB 328437
CID 10474776
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CID 9840971
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CID 2787063
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methyl-5-nitro-benzoylamino)-phenyl]-propionic acid
CID 10256855
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 2914122
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 9800669
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid isopropyl ester
CID 44281791
[18F]Mfnbmb
CID 44236873
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380601
Methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
CID 2914519
2,6-Bis[(4-nitrophenyl)carbonylamino]hexanoic acid
CID 4170493
3-nitro-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 44142920

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate (CID 59048527) is methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)NC(=O)c1cc([N+](=O)[O-])ccc1-c1ccccc1.
What is the InChIKey of methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate?
The InChIKey is BWAVJHAEIGGCSF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-28-19(25)16(9-10-17(20)23)21-18(24)15-11-13(22(26)27)7-8-14(15)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate?
methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate has a molecular weight of 385.38 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-amino-2-[(5-nitro-2-phenylbenzoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 59048527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).