(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid

C14H17N3O6 — CID 6604871

IUPAC(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESCOc1ccc([N+](=O)[O-])c2c1CCN2C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H17N3O6/c1-23-11-4-3-10(17(21)22)13-8(11)6-7-16(13)12(18)5-2-9(15)14(19)20/h3-4,9H,2,5-7,15H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyGXIDBZKXGUNITQ-VIFPVBQESA-N
MW323.31 g/mol
LogP0.68
Rot. Bonds6

About (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid

(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (PubChem CID 6604871) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
PubChem CID6604871
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESCOc1ccc([N+](=O)[O-])c2c1CCN2C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H17N3O6/c1-23-11-4-3-10(17(21)22)13-8(11)6-7-16(13)12(18)5-2-9(15)14(19)20/h3-4,9H,2,5-7,15H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyGXIDBZKXGUNITQ-VIFPVBQESA-N
XLogP0.68
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.68
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

2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 3665278
(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 169443707
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
CID 90913770
8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 118465164
(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 23007978
1-(4-fluoro-7-nitro-2,3-dihydroindol-1-yl)ethanone
CID 156632941
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (CID 6604871) is (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is COc1ccc([N+](=O)[O-])c2c1CCN2C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The InChIKey is GXIDBZKXGUNITQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3O6/c1-23-11-4-3-10(17(21)22)13-8(11)6-7-16(13)12(18)5-2-9(15)14(19)20/h3-4,9H,2,5-7,15H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid has a molecular weight of 323.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 6604871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).