(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid

C14H20N6O3 — CID 136898758

IUPAC(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=N/[C@@H](CCCN=C(N)N)C(=O)O)c(O)c1
InChIInChI=1S/C14H20N6O3/c15-12(16)8-3-4-9(11(21)6-8)7-20-10(13(22)23)2-1-5-19-14(17)18/h3-4,6-7,10,21H,1-2,5H2,(H3,15,16)(H,22,23)(H4,17,18,19)/b20-7+/t10-/m0/s1
InChIKeyYFXOJKPEKYMXRA-CUFAKQEUSA-N
MW320.35 g/mol
LogP-0.40
Rot. Bonds8

About (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 136898758) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID136898758
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=N/[C@@H](CCCN=C(N)N)C(=O)O)c(O)c1
InChIInChI=1S/C14H20N6O3/c15-12(16)8-3-4-9(11(21)6-8)7-20-10(13(22)23)2-1-5-19-14(17)18/h3-4,6-7,10,21H,1-2,5H2,(H3,15,16)(H,22,23)(H4,17,18,19)/b20-7+/t10-/m0/s1
InChIKeyYFXOJKPEKYMXRA-CUFAKQEUSA-N
XLogP-0.40
TPSA184.16 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid
CID 137124034
(2S)-2-(cinnamylideneamino)-5-(diaminomethylideneamino)pentanoic acid
CID 154205490
(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135937270
4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide
CID 135923501
lithium 4-[[4-[[amino-[(2,4,6-trihydroxyphenyl)methylideneamino]methylidene]amino]-1-carboxybutyl]iminomethyl]-3,5-dihydroxyphenolate
CID 136802759
(2R)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56670442
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56683904
N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide
CID 23519912
(2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(dimethylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10212067
(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[3-anilino-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid
CID 87993695
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
(2S,3S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide
CID 21056358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid (CID 136898758) is (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid is [H]/N=C(\N)c1ccc(/C=N/[C@@H](CCCN=C(N)N)C(=O)O)c(O)c1.
What is the InChIKey of (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is YFXOJKPEKYMXRA-CUFAKQEUSA-N. The full InChI is InChI=1S/C14H20N6O3/c15-12(16)8-3-4-9(11(21)6-8)7-20-10(13(22)23)2-1-5-19-14(17)18/h3-4,6-7,10,21H,1-2,5H2,(H3,15,16)(H,22,23)(H4,17,18,19)/b20-7+/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 320.35 g/mol, XLogP of -0.40, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 136898758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).