(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid

C14H22N4O3 — CID 70140181

IUPAC(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
SMILESCC(N[C@@H](CCCN=C(N)N)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C14H22N4O3/c1-9(10-4-6-11(19)7-5-10)18-12(13(20)21)3-2-8-17-14(15)16/h4-7,9,12,18-19H,2-3,8H2,1H3,(H,20,21)(H4,15,16,17)/t9?,12-/m0/s1
InChIKeyZZUQNQGAVQREHT-ACGXKRRESA-N
MW294.36 g/mol
LogP0.55
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid (PubChem CID 70140181) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
PubChem CID70140181
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
SMILESCC(N[C@@H](CCCN=C(N)N)C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C14H22N4O3/c1-9(10-4-6-11(19)7-5-10)18-12(13(20)21)3-2-8-17-14(15)16/h4-7,9,12,18-19H,2-3,8H2,1H3,(H,20,21)(H4,15,16,17)/t9?,12-/m0/s1
InChIKeyZZUQNQGAVQREHT-ACGXKRRESA-N
XLogP0.55
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203
benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70140048
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18232248
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;methane
CID 132967929
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18236589
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10026788
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18233812
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25255387

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid (CID 70140181) is (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid is CC(N[C@@H](CCCN=C(N)N)C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid?
The InChIKey is ZZUQNQGAVQREHT-ACGXKRRESA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(10-4-6-11(19)7-5-10)18-12(13(20)21)3-2-8-17-14(15)16/h4-7,9,12,18-19H,2-3,8H2,1H3,(H,20,21)(H4,15,16,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid has a molecular weight of 294.36 g/mol, XLogP of 0.55, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid is sourced from PubChem (CID 70140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).