4,4-diaminoheptanedioic acid

C14H28N4O8 — CID 158684867

IUPAC4,4-diaminoheptanedioic acid
SMILESNC(N)(CCC(=O)O)CCC(=O)O.NC(N)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/2C7H14N2O4/c2*8-7(9,3-1-5(10)11)4-2-6(12)13/h2*1-4,8-9H2,(H,10,11)(H,12,13)
InChIKeyIFPLIBJGZWKIKM-UHFFFAOYSA-N
MW380.40 g/mol
LogP-1.34
Rot. Bonds12

About 4,4-diaminoheptanedioic acid

4,4-diaminoheptanedioic acid (PubChem CID 158684867) has the molecular formula C14H28N4O8 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4,4-diaminoheptanedioic acid.

Molecular Properties

Compound Name4,4-diaminoheptanedioic acid
PubChem CID158684867
Molecular FormulaC14H28N4O8
Molecular Weight380.40 g/mol
Exact Mass380.19
IUPAC Name4,4-diaminoheptanedioic acid
SMILESNC(N)(CCC(=O)O)CCC(=O)O.NC(N)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/2C7H14N2O4/c2*8-7(9,3-1-5(10)11)4-2-6(12)13/h2*1-4,8-9H2,(H,10,11)(H,12,13)
InChIKeyIFPLIBJGZWKIKM-UHFFFAOYSA-N
XLogP-1.34
TPSA253.28 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 5-1.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4-diaminododecanoic acid
CID 175505088
4-amino-4-methylpentanoic acid
CID 158438218
4,4-dihydroxyheptanedioic acid
CID 87892288
(4R)-4,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87215084
3,3-diaminoheptanedioic acid
CID 54097463
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003
6-amino-4,4,6-trimethylheptanoic acid
CID 137482851
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
6,6,6-triaminohexanoic acid
CID 131720979
4,4-bis(phosphanyl)heptanedioic acid
CID 174834569
bis(butanedioic acid);hydroxylamine
CID 174855273
3-amino-3-ethenylhexanedioic acid
CID 57308647

Frequently Asked Questions

What is the IUPAC name of 4,4-diaminoheptanedioic acid?
The IUPAC name of 4,4-diaminoheptanedioic acid (CID 158684867) is 4,4-diaminoheptanedioic acid.
What is the SMILES notation for 4,4-diaminoheptanedioic acid?
The canonical SMILES for 4,4-diaminoheptanedioic acid is NC(N)(CCC(=O)O)CCC(=O)O.NC(N)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4,4-diaminoheptanedioic acid?
The InChIKey is IFPLIBJGZWKIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14N2O4/c2*8-7(9,3-1-5(10)11)4-2-6(12)13/h2*1-4,8-9H2,(H,10,11)(H,12,13).
What are the key properties of 4,4-diaminoheptanedioic acid?
4,4-diaminoheptanedioic acid has a molecular weight of 380.40 g/mol, XLogP of -1.34, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diaminoheptanedioic acid is sourced from PubChem (CID 158684867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).