(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid

C14H28N4O3 — CID 149437110

IUPAC(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
SMILESCCCCC(CC)C(=O)[C@](N)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-3-5-7-10(4-2)11(19)14(17,12(20)21)8-6-9-18-13(15)16/h10H,3-9,17H2,1-2H3,(H,20,21)(H4,15,16,18)/t10?,14-/m1/s1
InChIKeyXYPQBNDVGYWZQW-LNUXAPHWSA-N
MW300.40 g/mol
LogP0.61
Rot. Bonds11

About (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid

(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid (PubChem CID 149437110) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
PubChem CID149437110
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
SMILESCCCCC(CC)C(=O)[C@](N)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-3-5-7-10(4-2)11(19)14(17,12(20)21)8-6-9-18-13(15)16/h10H,3-9,17H2,1-2H3,(H,20,21)(H4,15,16,18)/t10?,14-/m1/s1
InChIKeyXYPQBNDVGYWZQW-LNUXAPHWSA-N
XLogP0.61
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
CID 172565564
2-(4-butyloctyl)guanidine
CID 167172231
2-[(4R)-4-amino-6-ethyl-5-oxooctyl]guanidine
CID 146421997
oxalic acid;2-tetradecylguanidine
CID 88685065
(2R)-2-amino-2-[carboxymethyl(methyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57324197
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid
CID 87963131
lithium;2-ethylhexanamide;hydride
CID 173043498
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid?
The IUPAC name of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid (CID 149437110) is (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid?
The canonical SMILES for (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid is CCCCC(CC)C(=O)[C@](N)(CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid?
The InChIKey is XYPQBNDVGYWZQW-LNUXAPHWSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-3-5-7-10(4-2)11(19)14(17,12(20)21)8-6-9-18-13(15)16/h10H,3-9,17H2,1-2H3,(H,20,21)(H4,15,16,18)/t10?,14-/m1/s1.
What are the key properties of (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid?
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid has a molecular weight of 300.40 g/mol, XLogP of 0.61, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid is sourced from PubChem (CID 149437110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).