(3S)-3,7-diaminoheptanoic acid

C7H16N2O2 — CID 2761529

IUPAC(3S)-3,7-diaminoheptanoic acid
SMILESNCCCC[C@H](N)CC(=O)O
InChIInChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
InChIKeyPJDINCOFOROBQW-LURJTMIESA-N
MW160.22 g/mol
LogP-0.08
Rot. Bonds6

About (3S)-3,7-diaminoheptanoic acid

(3S)-3,7-diaminoheptanoic acid (PubChem CID 2761529) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (3S)-3,7-diaminoheptanoic acid.

Molecular Properties

Compound Name(3S)-3,7-diaminoheptanoic acid
PubChem CID2761529
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name(3S)-3,7-diaminoheptanoic acid
SMILESNCCCC[C@H](N)CC(=O)O
InChIInChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
InChIKeyPJDINCOFOROBQW-LURJTMIESA-N
XLogP-0.08
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-Aminododecanoic Acid
CID 69661
11-Aminoundecanoic acid
CID 17083
2-Aminooctanoic acid
CID 69522
L,L-Diaminopimelic acid
CID 439283
8-Aminooctanoic acid
CID 66085
(2S)-2-aminoheptanoic acid
CID 5312965
2-Aminopimelic acid
CID 101122
7-Aminoheptanoic acid
CID 13580
Diaminopimelic Acid
CID 865
Meso-2,6-Diaminoheptanedioate
CID 99290
7,8-Diaminononanoic acid
CID 652
L-lysinium(2+)
CID 5460925

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diaminoheptanoic acid?
The IUPAC name of (3S)-3,7-diaminoheptanoic acid (CID 2761529) is (3S)-3,7-diaminoheptanoic acid.
What is the SMILES notation for (3S)-3,7-diaminoheptanoic acid?
The canonical SMILES for (3S)-3,7-diaminoheptanoic acid is NCCCC[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3,7-diaminoheptanoic acid?
The InChIKey is PJDINCOFOROBQW-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1.
What are the key properties of (3S)-3,7-diaminoheptanoic acid?
(3S)-3,7-diaminoheptanoic acid has a molecular weight of 160.22 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diaminoheptanoic acid is sourced from PubChem (CID 2761529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).