(2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid

C15H18BrN5O6 — CID 67627216

IUPAC(2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid
SMILESNCCCC[C@H](NCc1cc(Br)c([N+](=O)[O-])c2[nH]c(=O)c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C15H18BrN5O6/c16-8-5-7(6-18-9(15(24)25)3-1-2-4-17)10-11(12(8)21(26)27)20-14(23)13(22)19-10/h5,9,18H,1-4,6,17H2,(H,19,22)(H,20,23)(H,24,25)/t9-/m0/s1
InChIKeyOAYMULOMVSQUTG-VIFPVBQESA-N
MW444.24 g/mol
LogP0.56
Rot. Bonds9

About (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid

(2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid (PubChem CID 67627216) has the molecular formula C15H18BrN5O6 and a molecular weight of 444.24 g/mol. Its IUPAC name is (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid
PubChem CID67627216
Molecular FormulaC15H18BrN5O6
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Name(2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid
SMILESNCCCC[C@H](NCc1cc(Br)c([N+](=O)[O-])c2[nH]c(=O)c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C15H18BrN5O6/c16-8-5-7(6-18-9(15(24)25)3-1-2-4-17)10-11(12(8)21(26)27)20-14(23)13(22)19-10/h5,9,18H,1-4,6,17H2,(H,19,22)(H,20,23)(H,24,25)/t9-/m0/s1
InChIKeyOAYMULOMVSQUTG-VIFPVBQESA-N
XLogP0.56
TPSA184.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
CID 70271843
(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
CID 87855201
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid (CID 67627216) is (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid is NCCCC[C@H](NCc1cc(Br)c([N+](=O)[O-])c2[nH]c(=O)c(=O)[nH]c12)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid?
The InChIKey is OAYMULOMVSQUTG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrN5O6/c16-8-5-7(6-18-9(15(24)25)3-1-2-4-17)10-11(12(8)21(26)27)20-14(23)13(22)19-10/h5,9,18H,1-4,6,17H2,(H,19,22)(H,20,23)(H,24,25)/t9-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid?
(2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid has a molecular weight of 444.24 g/mol, XLogP of 0.56, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(7-bromo-8-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]hexanoic acid is sourced from PubChem (CID 67627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).