(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid

C12H18N4O2 — CID 66644748

IUPAC(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid
SMILESNC(N)=Nc1ccc(C[C@H](N)CCC(=O)O)cc1
InChIInChI=1S/C12H18N4O2/c13-9(3-6-11(17)18)7-8-1-4-10(5-2-8)16-12(14)15/h1-2,4-5,9H,3,6-7,13H2,(H,17,18)(H4,14,15,16)/t9-/m1/s1
InChIKeyXHWBASXXPSNREM-SECBINFHSA-N
MW250.30 g/mol
LogP0.33
Rot. Bonds6

About (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid

(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid (PubChem CID 66644748) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid
PubChem CID66644748
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid
SMILESNC(N)=Nc1ccc(C[C@H](N)CCC(=O)O)cc1
InChIInChI=1S/C12H18N4O2/c13-9(3-6-11(17)18)7-8-1-4-10(5-2-8)16-12(14)15/h1-2,4-5,9H,3,6-7,13H2,(H,17,18)(H4,14,15,16)/t9-/m1/s1
InChIKeyXHWBASXXPSNREM-SECBINFHSA-N
XLogP0.33
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(4R)-4-amino-5-(4-aminophenyl)pentanoic acid
CID 66644557
4-amino-5-(4-tert-butylphenyl)pentanoic acid
CID 62961688
(4R)-4-amino-5-pyridin-4-ylpentanoic acid
CID 66644679
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
(4S)-4-amino-5-phenylpentanamide;hydrochloride
CID 137464473
(4R)-4-amino-5-(3-aminophenyl)pentanoic acid
CID 66644797
2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 22010103
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
5-amino-6-phenylhexan-2-one
CID 90094782
2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
CID 125329148
(5S)-6-phenylhex-1-ene-2,5-diamine
CID 146226437
2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
CID 131975215

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
The IUPAC name of (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid (CID 66644748) is (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid.
What is the SMILES notation for (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
The canonical SMILES for (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid is NC(N)=Nc1ccc(C[C@H](N)CCC(=O)O)cc1.
What is the InChIKey of (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
The InChIKey is XHWBASXXPSNREM-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-9(3-6-11(17)18)7-8-1-4-10(5-2-8)16-12(14)15/h1-2,4-5,9H,3,6-7,13H2,(H,17,18)(H4,14,15,16)/t9-/m1/s1.
What are the key properties of (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid?
(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid is sourced from PubChem (CID 66644748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).