(2S)-2-(4-azidobutanoylamino)propanoic acid

C7H12N4O3 — CID 168749789

IUPAC(2S)-2-(4-azidobutanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H12N4O3/c1-5(7(13)14)10-6(12)3-2-4-9-11-8/h5H,2-4H2,1H3,(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyFOCMNGIGUBVRQB-YFKPBYRVSA-N
MW200.20 g/mol
LogP0.67
Rot. Bonds6

About (2S)-2-(4-azidobutanoylamino)propanoic acid

(2S)-2-(4-azidobutanoylamino)propanoic acid (PubChem CID 168749789) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is (2S)-2-(4-azidobutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-azidobutanoylamino)propanoic acid
PubChem CID168749789
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Name(2S)-2-(4-azidobutanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H12N4O3/c1-5(7(13)14)10-6(12)3-2-4-9-11-8/h5H,2-4H2,1H3,(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyFOCMNGIGUBVRQB-YFKPBYRVSA-N
XLogP0.67
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-azidobutanoylamino)propanoylamino]pentanedioic acid
CID 122616995
6-azido-N-propan-2-ylhexanamide
CID 151413918
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
4-azido-N-[1-[2-[2-(4-azidobutanoylamino)propoxy]ethoxy]propan-2-yl]butanamide
CID 59248185
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
CID 132577374
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
2-(hexanoylamino)propanoic acid
CID 2828500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-azidobutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(4-azidobutanoylamino)propanoic acid (CID 168749789) is (2S)-2-(4-azidobutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-azidobutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(4-azidobutanoylamino)propanoic acid is C[C@H](NC(=O)CCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-2-(4-azidobutanoylamino)propanoic acid?
The InChIKey is FOCMNGIGUBVRQB-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-5(7(13)14)10-6(12)3-2-4-9-11-8/h5H,2-4H2,1H3,(H,10,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(4-azidobutanoylamino)propanoic acid?
(2S)-2-(4-azidobutanoylamino)propanoic acid has a molecular weight of 200.20 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-azidobutanoylamino)propanoic acid is sourced from PubChem (CID 168749789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).