azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid

C17H21N5O4S — CID 87828836

IUPACazane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid
SMILESN.N.O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S.2H3N/c21-17(22)16(10-12-11-18-15-9-5-4-8-14(12)15)19(20(23)24)25-13-6-2-1-3-7-13;;/h1-9,11,16,18H,10H2,(H,21,22);2*1H3/t16-;;/m0../s1
InChIKeyAUAGFBOPSPAUAD-SQKCAUCHSA-N
MW391.45 g/mol
LogP3.69
Rot. Bonds7

About azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid

azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid (PubChem CID 87828836) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid.

Molecular Properties

Compound Nameazane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid
PubChem CID87828836
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Nameazane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid
SMILESN.N.O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S.2H3N/c21-17(22)16(10-12-11-18-15-9-5-4-8-14(12)15)19(20(23)24)25-13-6-2-1-3-7-13;;/h1-9,11,16,18H,10H2,(H,21,22);2*1H3/t16-;;/m0../s1
InChIKeyAUAGFBOPSPAUAD-SQKCAUCHSA-N
XLogP3.69
TPSA169.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
CID 167000700
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid?
The IUPAC name of azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid (CID 87828836) is azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid.
What is the SMILES notation for azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid?
The canonical SMILES for azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid is N.N.O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(Sc1ccccc1)[N+](=O)[O-].
What is the InChIKey of azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid?
The InChIKey is AUAGFBOPSPAUAD-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H15N3O4S.2H3N/c21-17(22)16(10-12-11-18-15-9-5-4-8-14(12)15)19(20(23)24)25-13-6-2-1-3-7-13;;/h1-9,11,16,18H,10H2,(H,21,22);2*1H3/t16-;;/m0../s1.
What are the key properties of azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid?
azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid has a molecular weight of 391.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid is sourced from PubChem (CID 87828836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).