(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C10H22N4O4 — CID 87394286

IUPAC(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(CCO)CCO
InChIInChI=1S/C10H22N4O4/c11-10(12)13-3-1-2-8(9(17)18)14(4-6-15)5-7-16/h8,15-16H,1-7H2,(H,17,18)(H4,11,12,13)/t8-/m0/s1
InChIKeyYHUHHOPPWUHYGK-QMMMGPOBSA-N
MW262.31 g/mol
LogP-2.22
Rot. Bonds10

About (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 87394286) has the molecular formula C10H22N4O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID87394286
Molecular FormulaC10H22N4O4
Molecular Weight262.31 g/mol
Exact Mass262.16
IUPAC Name(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(CCO)CCO
InChIInChI=1S/C10H22N4O4/c11-10(12)13-3-1-2-8(9(17)18)14(4-6-15)5-7-16/h8,15-16H,1-7H2,(H,17,18)(H4,11,12,13)/t8-/m0/s1
InChIKeyYHUHHOPPWUHYGK-QMMMGPOBSA-N
XLogP-2.22
TPSA145.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
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

5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44815136
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57172483
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(4-amino-5-hydroxypentyl)guanidine
CID 154790102
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 87394286) is (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](C(=O)O)N(CCO)CCO.
What is the InChIKey of (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is YHUHHOPPWUHYGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H22N4O4/c11-10(12)13-3-1-2-8(9(17)18)14(4-6-15)5-7-16/h8,15-16H,1-7H2,(H,17,18)(H4,11,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 262.31 g/mol, XLogP of -2.22, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 87394286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).