(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid

C16H26N4O5 — CID 174906848

IUPAC(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid
SMILESCOc1cc(OC)c(N(C)[C@@H](CCCN=C(N)N)C(=O)O)c(OC)c1
InChIInChI=1S/C16H26N4O5/c1-20(11(15(21)22)6-5-7-19-16(17)18)14-12(24-3)8-10(23-2)9-13(14)25-4/h8-9,11H,5-7H2,1-4H3,(H,21,22)(H4,17,18,19)/t11-/m0/s1
InChIKeyAIRJKKRFXKAHBY-NSHDSACASA-N
MW354.41 g/mol
LogP0.66
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid (PubChem CID 174906848) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid
PubChem CID174906848
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid
SMILESCOc1cc(OC)c(N(C)[C@@H](CCCN=C(N)N)C(=O)O)c(OC)c1
InChIInChI=1S/C16H26N4O5/c1-20(11(15(21)22)6-5-7-19-16(17)18)14-12(24-3)8-10(23-2)9-13(14)25-4/h8-9,11H,5-7H2,1-4H3,(H,21,22)(H4,17,18,19)/t11-/m0/s1
InChIKeyAIRJKKRFXKAHBY-NSHDSACASA-N
XLogP0.66
TPSA132.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44815136
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
2-N-methyl-2-N-(2,4,6-trimethoxyphenyl)propane-1,2-diamine
CID 117039921
(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 174681549
(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 54002623
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124519068
2-[(4S)-4-[fluoro(methyl)amino]-5-oxohexyl]guanidine
CID 175991669
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid (CID 174906848) is (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid is COc1cc(OC)c(N(C)[C@@H](CCCN=C(N)N)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid?
The InChIKey is AIRJKKRFXKAHBY-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N4O5/c1-20(11(15(21)22)6-5-7-19-16(17)18)14-12(24-3)8-10(23-2)9-13(14)25-4/h8-9,11H,5-7H2,1-4H3,(H,21,22)(H4,17,18,19)/t11-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid has a molecular weight of 354.41 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(2,4,6-trimethoxy-N-methylanilino)pentanoic acid is sourced from PubChem (CID 174906848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).