(4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid

C8H13N7O4 — CID 141237869

IUPAC(4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid
SMILES[N-]=[N+]=NC(CCOC(=O)[C@@H](N)CCC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C8H13N7O4/c9-5(1-2-7(16)17)8(18)19-4-3-6(12-14-10)13-15-11/h5-6H,1-4,9H2,(H,16,17)/t5-/m0/s1
InChIKeyGNGXYRRWQIPZTL-YFKPBYRVSA-N
MW271.24 g/mol
LogP1.06
Rot. Bonds9

About (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid

(4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid (PubChem CID 141237869) has the molecular formula C8H13N7O4 and a molecular weight of 271.24 g/mol. Its IUPAC name is (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid
PubChem CID141237869
Molecular FormulaC8H13N7O4
Molecular Weight271.24 g/mol
Exact Mass271.10
IUPAC Name(4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid
SMILES[N-]=[N+]=NC(CCOC(=O)[C@@H](N)CCC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C8H13N7O4/c9-5(1-2-7(16)17)8(18)19-4-3-6(12-14-10)13-15-11/h5-6H,1-4,9H2,(H,16,17)/t5-/m0/s1
InChIKeyGNGXYRRWQIPZTL-YFKPBYRVSA-N
XLogP1.06
TPSA187.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
2-(2-amino-4-carboxybutanoyl)oxyethyl-triphenylphosphanium
CID 138521982
disodium;4-amino-5-oxo-5-pentoxypentanoic acid;hydride
CID 173171637
4-amino-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 170721410
sodium;(4S)-4-amino-5-dodecoxy-5-oxopentanoic acid;hydride
CID 174776148
4-amino-5-oxo-5-[2-(4-oxopentanoyloxy)ethoxy]pentanoic acid
CID 88870224
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
propyl (2S)-2-amino-6-diazo-5-oxohexanoate
CID 174905218
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
4-amino-5-oxo-5-pentoxypentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 146306787
4-amino-5-(2,3-dihydroxypropoxy)-5-oxopentanoic acid
CID 135319453

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid (CID 141237869) is (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid is [N-]=[N+]=NC(CCOC(=O)[C@@H](N)CCC(=O)O)N=[N+]=[N-].
What is the InChIKey of (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid?
The InChIKey is GNGXYRRWQIPZTL-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13N7O4/c9-5(1-2-7(16)17)8(18)19-4-3-6(12-14-10)13-15-11/h5-6H,1-4,9H2,(H,16,17)/t5-/m0/s1.
What are the key properties of (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid?
(4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid has a molecular weight of 271.24 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(3,3-diazidopropoxy)-5-oxopentanoic acid is sourced from PubChem (CID 141237869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).