(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid

C22H20N4O5 — CID 162648372

IUPAC(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
InChIInChI=1S/C22H20N4O5/c23-8-2-1-5-15(22(29)30)26-21(28)12-6-7-14-17(10-12)31-18-11-16(27)19-13(20(18)25-14)4-3-9-24-19/h3-4,6-7,9-11,15H,1-2,5,8,23H2,(H,26,28)(H,29,30)/t15-/m0/s1
InChIKeyBFARPUMLVPDJQN-HNNXBMFYSA-N
MW420.43 g/mol
LogP2.15
Rot. Bonds7

About (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid

(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid (PubChem CID 162648372) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid
PubChem CID162648372
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
InChIInChI=1S/C22H20N4O5/c23-8-2-1-5-15(22(29)30)26-21(28)12-6-7-14-17(10-12)31-18-11-16(27)19-13(20(18)25-14)4-3-9-24-19/h3-4,6-7,9-11,15H,1-2,5,8,23H2,(H,26,28)(H,29,30)/t15-/m0/s1
InChIKeyBFARPUMLVPDJQN-HNNXBMFYSA-N
XLogP2.15
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9,11-Dimethylpyrido[3,2-a]phenoxazin-5-one
CID 11849336
N-[2-[(3-propoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2985341
4-[[3-[[4-(Aminomethyl)-2-pyridinyl]oxy]benzoyl]amino]benzoic acid;hydrochloride
CID 134280641
9-Methylpyrido[3,2-a]phenoxazin-5-one
CID 10923332
11-Methylpyrido[3,2-a]phenoxazin-5-one
CID 11010774
4-{3-[(Pyridine-2-carbonyl)-amino]-naphthalen-2-yloxy}-phthalic acid
CID 44354362
4-Acetamidophenyl 2-(4-(2-(trifluoromethyl)pyridin-4-ylamino)benzamido)acetate
CID 45140799
(2S)-6-amino-2-[(5-oxopyrido[2,3-a]phenoxazine-10-carbonyl)amino]hexanoic acid
CID 162644643
(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-10-carbonyl)amino]hexanoic acid
CID 162646156
(2S)-2-amino-6-[(5-oxopyrido[3,2-a]phenoxazine-10-carbonyl)amino]hexanoic acid
CID 162656000
(2S)-2-amino-6-[(5-oxopyrido[2,3-a]phenoxazine-10-carbonyl)amino]hexanoic acid
CID 162662911
(2S)-2-amino-6-[(5-oxopyrido[2,3-a]phenoxazine-9-carbonyl)amino]hexanoic acid
CID 162666945

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid (CID 162648372) is (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid is NCCCC[C@H](NC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid?
The InChIKey is BFARPUMLVPDJQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N4O5/c23-8-2-1-5-15(22(29)30)26-21(28)12-6-7-14-17(10-12)31-18-11-16(27)19-13(20(18)25-14)4-3-9-24-19/h3-4,6-7,9-11,15H,1-2,5,8,23H2,(H,26,28)(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid?
(2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid has a molecular weight of 420.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(5-oxopyrido[3,2-a]phenoxazine-9-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 162648372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).