5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid

C12H26N4O4 — CID 87326195

IUPAC5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid
SMILESCC(CCC(N)(N)N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C12H26N4O4/c1-8(10(17)18)5-6-12(14,15)16-9(11(19)20)4-2-3-7-13/h8-9,16H,2-7,13-15H2,1H3,(H,17,18)(H,19,20)/t8?,9-/m0/s1
InChIKeyQDVAOJGILNNDDJ-GKAPJAKFSA-N
MW290.36 g/mol
LogP-0.77
Rot. Bonds11

About 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid

5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid (PubChem CID 87326195) has the molecular formula C12H26N4O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid
PubChem CID87326195
Molecular FormulaC12H26N4O4
Molecular Weight290.36 g/mol
Exact Mass290.20
IUPAC Name5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid
SMILESCC(CCC(N)(N)N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C12H26N4O4/c1-8(10(17)18)5-6-12(14,15)16-9(11(19)20)4-2-3-7-13/h8-9,16H,2-7,13-15H2,1H3,(H,17,18)(H,19,20)/t8?,9-/m0/s1
InChIKeyQDVAOJGILNNDDJ-GKAPJAKFSA-N
XLogP-0.77
TPSA164.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-amino-2-methylhexanoic acid
CID 92976969
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
6-amino-2-(1-aminoethylamino)hexanoic acid
CID 87754048
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid
CID 175733875
6-amino-2-[2-(1-carboxy-3-methylbutyl)hydrazinyl]hexanoic acid
CID 174159805
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
(2S)-6-amino-2-[(1-methoxy-1-oxopropan-2-yl)amino]hexanoic acid
CID 18605801
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143

Frequently Asked Questions

What is the IUPAC name of 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid (CID 87326195) is 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid is CC(CCC(N)(N)N[C@@H](CCCCN)C(=O)O)C(=O)O.
What is the InChIKey of 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid?
The InChIKey is QDVAOJGILNNDDJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H26N4O4/c1-8(10(17)18)5-6-12(14,15)16-9(11(19)20)4-2-3-7-13/h8-9,16H,2-7,13-15H2,1H3,(H,17,18)(H,19,20)/t8?,9-/m0/s1.
What are the key properties of 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid?
5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid has a molecular weight of 290.36 g/mol, XLogP of -0.77, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diamino-5-[[(1S)-5-amino-1-carboxypentyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 87326195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).