(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid

C12H18N4O3 — CID 70071233

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid
SMILESNC(N)=NCC(C[C@H](N)C(=O)O)Oc1ccccc1
InChIInChI=1S/C12H18N4O3/c13-10(11(17)18)6-9(7-16-12(14)15)19-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,17,18)(H4,14,15,16)/t9?,10-/m0/s1
InChIKeyWYXJRRCNKQQVSV-AXDSSHIGSA-N
MW266.30 g/mol
LogP-0.49
Rot. Bonds7

About (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid (PubChem CID 70071233) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid
PubChem CID70071233
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid
SMILESNC(N)=NCC(C[C@H](N)C(=O)O)Oc1ccccc1
InChIInChI=1S/C12H18N4O3/c13-10(11(17)18)6-9(7-16-12(14)15)19-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,17,18)(H4,14,15,16)/t9?,10-/m0/s1
InChIKeyWYXJRRCNKQQVSV-AXDSSHIGSA-N
XLogP-0.49
TPSA136.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.49
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

4-amino-2-methyl-6-phenoxyoctan-3-one
CID 144532396
(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid
CID 87499595
3-hydroxy-2-phenoxypropanamide
CID 91367159
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2-amino-4-(4-phenylmethoxyphenoxy)pentanedioic acid
CID 22107092
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
(2R,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
CID 5318222
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
4-amino-3-hydroxy-2-phenoxybutanoic acid
CID 67612788
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid (CID 70071233) is (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid is NC(N)=NCC(C[C@H](N)C(=O)O)Oc1ccccc1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid?
The InChIKey is WYXJRRCNKQQVSV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-10(11(17)18)6-9(7-16-12(14)15)19-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,17,18)(H4,14,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid is sourced from PubChem (CID 70071233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).