(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid

C14H21N5O6 — CID 90788325

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
SMILESCOc1cc(CN[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)ccc1O
InChIInChI=1S/C14H21N5O6/c1-25-12-7-9(4-5-11(12)20)8-17-10(13(21)22)3-2-6-16-14(15)18-19(23)24/h4-5,7,10,17,20H,2-3,6,8H2,1H3,(H,21,22)(H3,15,16,18)/t10-/m0/s1
InChIKeyWESCQQLWWVRQGU-JTQLQIEISA-N
MW355.35 g/mol
LogP-0.18
Rot. Bonds10

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid (PubChem CID 90788325) has the molecular formula C14H21N5O6 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
PubChem CID90788325
Molecular FormulaC14H21N5O6
Molecular Weight355.35 g/mol
Exact Mass355.15
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
SMILESCOc1cc(CN[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)ccc1O
InChIInChI=1S/C14H21N5O6/c1-25-12-7-9(4-5-11(12)20)8-17-10(13(21)22)3-2-6-16-14(15)18-19(23)24/h4-5,7,10,17,20H,2-3,6,8H2,1H3,(H,21,22)(H3,15,16,18)/t10-/m0/s1
InChIKeyWESCQQLWWVRQGU-JTQLQIEISA-N
XLogP-0.18
TPSA172.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

5-[[amino(nitramido)methylidene]amino]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]pentanoic acid
CID 22637115
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid?
The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid (CID 90788325) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid is COc1cc(CN[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)ccc1O.
What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid?
The InChIKey is WESCQQLWWVRQGU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N5O6/c1-25-12-7-9(4-5-11(12)20)8-17-10(13(21)22)3-2-6-16-14(15)18-19(23)24/h4-5,7,10,17,20H,2-3,6,8H2,1H3,(H,21,22)(H3,15,16,18)/t10-/m0/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid?
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid has a molecular weight of 355.35 g/mol, XLogP of -0.18, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 90788325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).