4-aminobutylcarbamic acid;2,6-diaminohexanoic acid

C11H26N4O4 — CID 174985893

IUPAC4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.NCCCCNC(=O)O
InChIInChI=1S/C6H14N2O2.C5H12N2O2/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4-7-5(8)9/h5H,1-4,7-8H2,(H,9,10);7H,1-4,6H2,(H,8,9)
InChIKeyJDXNGEOIYVBLRQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP-0.48
Rot. Bonds9

About 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid

4-aminobutylcarbamic acid;2,6-diaminohexanoic acid (PubChem CID 174985893) has the molecular formula C11H26N4O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
PubChem CID174985893
Molecular FormulaC11H26N4O4
Molecular Weight278.35 g/mol
Exact Mass278.20
IUPAC Name4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.NCCCCNC(=O)O
InChIInChI=1S/C6H14N2O2.C5H12N2O2/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4-7-5(8)9/h5H,1-4,7-8H2,(H,9,10);7H,1-4,6H2,(H,8,9)
InChIKeyJDXNGEOIYVBLRQ-UHFFFAOYSA-N
XLogP-0.48
TPSA164.69 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid?
The IUPAC name of 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid (CID 174985893) is 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid?
The canonical SMILES for 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.NCCCCNC(=O)O.
What is the InChIKey of 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid?
The InChIKey is JDXNGEOIYVBLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H12N2O2/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4-7-5(8)9/h5H,1-4,7-8H2,(H,9,10);7H,1-4,6H2,(H,8,9).
What are the key properties of 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid?
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid has a molecular weight of 278.35 g/mol, XLogP of -0.48, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutylcarbamic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 174985893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).