5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid

C21H35N5O5 — CID 22637115

IUPAC5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid
SMILESCC(C)(C)c1cc(CNC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H35N5O5/c1-20(2,3)14-10-13(11-15(17(14)27)21(4,5)6)12-24-16(18(28)29)8-7-9-23-19(22)25-26(30)31/h10-11,16,24,27H,7-9,12H2,1-6H3,(H,28,29)(H3,22,23,25)
InChIKeyOYHDNZDYLNQFIA-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.41
Rot. Bonds9

About 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid

5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid (PubChem CID 22637115) has the molecular formula C21H35N5O5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid
PubChem CID22637115
Molecular FormulaC21H35N5O5
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Name5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid
SMILESCC(C)(C)c1cc(CNC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H35N5O5/c1-20(2,3)14-10-13(11-15(17(14)27)21(4,5)6)12-24-16(18(28)29)8-7-9-23-19(22)25-26(30)31/h10-11,16,24,27H,7-9,12H2,1-6H3,(H,28,29)(H3,22,23,25)
InChIKeyOYHDNZDYLNQFIA-UHFFFAOYSA-N
XLogP2.41
TPSA163.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
CID 90788325
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
(2R,5S)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 11178468
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]carbamate
CID 13245618
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087

Frequently Asked Questions

What is the IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid?
The IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid (CID 22637115) is 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid is CC(C)(C)c1cc(CNC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid?
The InChIKey is OYHDNZDYLNQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O5/c1-20(2,3)14-10-13(11-15(17(14)27)21(4,5)6)12-24-16(18(28)29)8-7-9-23-19(22)25-26(30)31/h10-11,16,24,27H,7-9,12H2,1-6H3,(H,28,29)(H3,22,23,25).
What are the key properties of 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid?
5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid has a molecular weight of 437.54 g/mol, XLogP of 2.41, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 22637115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).