(2S)-2,7-diamino-7-oxoheptanoic acid

C7H14N2O3 — CID 88911267

IUPAC(2S)-2,7-diamino-7-oxoheptanoic acid
SMILESNC(=O)CCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O3/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H2,9,10)(H,11,12)/t5-/m0/s1
InChIKeyQTNACZLPTBPOOG-YFKPBYRVSA-N
MW174.20 g/mol
LogP-0.56
Rot. Bonds6

About (2S)-2,7-diamino-7-oxoheptanoic acid

(2S)-2,7-diamino-7-oxoheptanoic acid (PubChem CID 88911267) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-2,7-diamino-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2,7-diamino-7-oxoheptanoic acid
PubChem CID88911267
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name(2S)-2,7-diamino-7-oxoheptanoic acid
SMILESNC(=O)CCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O3/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H2,9,10)(H,11,12)/t5-/m0/s1
InChIKeyQTNACZLPTBPOOG-YFKPBYRVSA-N
XLogP-0.56
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.56
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

(2S)-2,6-diamino-6-oxohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 160740452
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
butanediamide;2,6-diaminohexanoic acid
CID 87941858
2,5-diamino-5-oxopentanoic acid
CID 738
2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
2,6-diaminohexanoic acid;dodecanamide
CID 87964138

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-diamino-7-oxoheptanoic acid?
The IUPAC name of (2S)-2,7-diamino-7-oxoheptanoic acid (CID 88911267) is (2S)-2,7-diamino-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-2,7-diamino-7-oxoheptanoic acid?
The canonical SMILES for (2S)-2,7-diamino-7-oxoheptanoic acid is NC(=O)CCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,7-diamino-7-oxoheptanoic acid?
The InChIKey is QTNACZLPTBPOOG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O3/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H2,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2,7-diamino-7-oxoheptanoic acid?
(2S)-2,7-diamino-7-oxoheptanoic acid has a molecular weight of 174.20 g/mol, XLogP of -0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-diamino-7-oxoheptanoic acid is sourced from PubChem (CID 88911267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).