(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid

C9H18N4O4 — CID 90787116

IUPAC(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
SMILESCC(CN=C(N)N)C[C@@H](NCC(=O)O)C(=O)O
InChIInChI=1S/C9H18N4O4/c1-5(3-13-9(10)11)2-6(8(16)17)12-4-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)/t5?,6-/m1/s1
InChIKeyBEUMZLYCBRLYSB-PRJDIBJQSA-N
MW246.27 g/mol
LogP-1.59
Rot. Bonds8

About (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid

(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid (PubChem CID 90787116) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
PubChem CID90787116
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
SMILESCC(CN=C(N)N)C[C@@H](NCC(=O)O)C(=O)O
InChIInChI=1S/C9H18N4O4/c1-5(3-13-9(10)11)2-6(8(16)17)12-4-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)/t5?,6-/m1/s1
InChIKeyBEUMZLYCBRLYSB-PRJDIBJQSA-N
XLogP-1.59
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-4-methyl-2-nitramidopentanoic acid
CID 54298748
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
2-[1-(diaminomethylideneamino)ethylamino]acetic acid
CID 87120373
3-(diaminomethylideneamino)-2-methylpropanoic acid;ethane;methane;N-methylmethanamine
CID 160941583
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
CID 174652219
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
CID 22840792

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid (CID 90787116) is (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid is CC(CN=C(N)N)C[C@@H](NCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid?
The InChIKey is BEUMZLYCBRLYSB-PRJDIBJQSA-N. The full InChI is InChI=1S/C9H18N4O4/c1-5(3-13-9(10)11)2-6(8(16)17)12-4-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)/t5?,6-/m1/s1.
What are the key properties of (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid?
(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid has a molecular weight of 246.27 g/mol, XLogP of -1.59, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid is sourced from PubChem (CID 90787116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).