2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid

C9H18N4O5 — CID 172565564

IUPAC2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
SMILESCC(O)(C(=O)O)C(N)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H18N4O5/c1-8(18,5(14)15)9(12,6(16)17)3-2-4-13-7(10)11/h18H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)
InChIKeyWRTGTFDDMPLAIO-UHFFFAOYSA-N
MW262.27 g/mol
LogP-2.34
Rot. Bonds7

About 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid

2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid (PubChem CID 172565564) has the molecular formula C9H18N4O5 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
PubChem CID172565564
Molecular FormulaC9H18N4O5
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid
SMILESCC(O)(C(=O)O)C(N)(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H18N4O5/c1-8(18,5(14)15)9(12,6(16)17)3-2-4-13-7(10)11/h18H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)
InChIKeyWRTGTFDDMPLAIO-UHFFFAOYSA-N
XLogP-2.34
TPSA185.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.27
LogP ≤ 5-2.34
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

(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
(2R)-2-amino-2-[carboxymethyl(methyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57324197
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
CID 149437110
amino 2-amino-5-(diaminomethylideneamino)-2-propylpentanoate
CID 140586428
2-[(4S)-4-amino-5,5,8-trimethyl-7-oxononyl]guanidine
CID 166644701
2-amino-5-[1-(hydroxyamino)ethylideneamino]-2-methylpentanoic acid
CID 12072044
(2S)-2-[bis(1-phosphonoprop-2-enyl)amino]-5-(diaminomethylideneamino)-2-methylpentanoic acid
CID 87494090
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
oxalic acid;2-tetradecylguanidine
CID 88685065
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-ethylbutanoic acid
CID 87963131
(2S)-5-(diaminomethylideneamino)-2-[methyl-[(oxo-λ5-phosphanylidyne)methyl]amino]-2-[(oxo-λ5-phosphanylidyne)methyl]pentanoic acid
CID 141183167

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid?
The IUPAC name of 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid (CID 172565564) is 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid.
What is the SMILES notation for 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid?
The canonical SMILES for 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid is CC(O)(C(=O)O)C(N)(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid?
The InChIKey is WRTGTFDDMPLAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O5/c1-8(18,5(14)15)9(12,6(16)17)3-2-4-13-7(10)11/h18H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13).
What are the key properties of 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid?
2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid has a molecular weight of 262.27 g/mol, XLogP of -2.34, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(diaminomethylideneamino)propyl]-3-hydroxy-3-methylbutanedioic acid is sourced from PubChem (CID 172565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).