(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid

C17H18N4O3 — CID 136717278

IUPAC(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1ccc(O)c(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18N4O3/c18-17(19)21-13-6-7-15(22)12(9-13)10-20-14(16(23)24)8-11-4-2-1-3-5-11/h1-7,9-10,14,22H,8H2,(H,23,24)(H4,18,19,21)/b20-10+/t14-/m0/s1
InChIKeyNGYAKWXMNCVRMN-ANKPHQHTSA-N
MW326.36 g/mol
LogP1.41
Rot. Bonds6

About (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid

(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid (PubChem CID 136717278) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
PubChem CID136717278
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1ccc(O)c(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18N4O3/c18-17(19)21-13-6-7-15(22)12(9-13)10-20-14(16(23)24)8-11-4-2-1-3-5-11/h1-7,9-10,14,22H,8H2,(H,23,24)(H4,18,19,21)/b20-10+/t14-/m0/s1
InChIKeyNGYAKWXMNCVRMN-ANKPHQHTSA-N
XLogP1.41
TPSA134.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
CID 25141583
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136867324
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
CID 69143838
4-chloro-2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]phenol
CID 145079806
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid (CID 136717278) is (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid is NC(N)=Nc1ccc(O)c(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid?
The InChIKey is NGYAKWXMNCVRMN-ANKPHQHTSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-17(19)21-13-6-7-15(22)12(9-13)10-20-14(16(23)24)8-11-4-2-1-3-5-11/h1-7,9-10,14,22H,8H2,(H,23,24)(H4,18,19,21)/b20-10+/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 136717278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).