1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid

C5H13N2O4P — CID 12757031

IUPAC1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
SMILESCC(NC(=O)[C@H](C)N)P(=O)(O)O
InChIInChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4?/m0/s1
InChIKeyBHAYDBSYOBONRV-WUCPZUCCSA-N
MW196.14 g/mol
LogP-1.03
Rot. Bonds3

About 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid

1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid (PubChem CID 12757031) has the molecular formula C5H13N2O4P and a molecular weight of 196.14 g/mol. Its IUPAC name is 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
PubChem CID12757031
Molecular FormulaC5H13N2O4P
Molecular Weight196.14 g/mol
Exact Mass196.06
IUPAC Name1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
SMILESCC(NC(=O)[C@H](C)N)P(=O)(O)O
InChIInChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4?/m0/s1
InChIKeyBHAYDBSYOBONRV-WUCPZUCCSA-N
XLogP-1.03
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 54524014
[(1R)-1-[[(2S)-2-aminopropanoyl]amino]-1-deuterioethyl]phosphonic acid
CID 131888538
[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid
CID 85321325
1-[[(2R)-2-aminopropanoyl]amino]propylphosphonic acid
CID 11820419
[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid
CID 158241330
[[[(2S)-2-aminopropanoyl]amino]-cyclohexylmethyl]phosphonic acid
CID 15351769
(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 10450707
(2R)-2-amino-N-(1-amino-1-oxopropan-2-yl)propanamide
CID 78972368
[(4S)-4-amino-1-[[(2S)-2-aminopropanoyl]amino]-3-oxoheptyl]phosphonic acid
CID 151888138
3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid
CID 54114597
1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol
CID 144923636
1-[[(2R)-2-aminopropanoyl]amino]ethylphosphonous acid
CID 22811599

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid?
The IUPAC name of 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid (CID 12757031) is 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid.
What is the SMILES notation for 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid?
The canonical SMILES for 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid is CC(NC(=O)[C@H](C)N)P(=O)(O)O.
What is the InChIKey of 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid?
The InChIKey is BHAYDBSYOBONRV-WUCPZUCCSA-N. The full InChI is InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4?/m0/s1.
What are the key properties of 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid?
1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid has a molecular weight of 196.14 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid is sourced from PubChem (CID 12757031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).