(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol

C20H33N5O5 — CID 11327699

IUPAC(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol
SMILESN[C@@H](CO)COCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C20H33N5O5/c21-16(14-26)15-29-13-9-7-5-3-1-2-4-6-8-12-22-17-10-11-18(25(27)28)20-19(17)23-30-24-20/h10-11,16,22,26H,1-9,12-15,21H2/t16-/m0/s1
InChIKeyVICSEWRXLMCASV-INIZCTEOSA-N
MW423.51 g/mol
LogP3.39
Rot. Bonds17

About (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol

(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol (PubChem CID 11327699) has the molecular formula C20H33N5O5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol
PubChem CID11327699
Molecular FormulaC20H33N5O5
Molecular Weight423.51 g/mol
Exact Mass423.25
IUPAC Name(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol
SMILESN[C@@H](CO)COCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C20H33N5O5/c21-16(14-26)15-29-13-9-7-5-3-1-2-4-6-8-12-22-17-10-11-18(25(27)28)20-19(17)23-30-24-20/h10-11,16,22,26H,1-9,12-15,21H2/t16-/m0/s1
InChIKeyVICSEWRXLMCASV-INIZCTEOSA-N
XLogP3.39
TPSA149.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol
CID 155885727
(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol
CID 10412844
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 71311688
3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
CID 90795429
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 102012511
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 56654214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol?
The IUPAC name of (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol (CID 11327699) is (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol is N[C@@H](CO)COCCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol?
The InChIKey is VICSEWRXLMCASV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H33N5O5/c21-16(14-26)15-29-13-9-7-5-3-1-2-4-6-8-12-22-17-10-11-18(25(27)28)20-19(17)23-30-24-20/h10-11,16,22,26H,1-9,12-15,21H2/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol?
(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol has a molecular weight of 423.51 g/mol, XLogP of 3.39, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol is sourced from PubChem (CID 11327699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).