2-[ethyl(phosphonomethyl)amino]butanoic acid

C7H16NO5P — CID 88684693

IUPAC2-[ethyl(phosphonomethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CC)CP(=O)(O)O
InChIInChI=1S/C7H16NO5P/c1-3-6(7(9)10)8(4-2)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H2,11,12,13)
InChIKeySMKAAEFYCIGGEL-UHFFFAOYSA-N
MW225.18 g/mol
LogP0.31
Rot. Bonds6

About 2-[ethyl(phosphonomethyl)amino]butanoic acid

2-[ethyl(phosphonomethyl)amino]butanoic acid (PubChem CID 88684693) has the molecular formula C7H16NO5P and a molecular weight of 225.18 g/mol. Its IUPAC name is 2-[ethyl(phosphonomethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[ethyl(phosphonomethyl)amino]butanoic acid
PubChem CID88684693
Molecular FormulaC7H16NO5P
Molecular Weight225.18 g/mol
Exact Mass225.08
IUPAC Name2-[ethyl(phosphonomethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CC)CP(=O)(O)O
InChIInChI=1S/C7H16NO5P/c1-3-6(7(9)10)8(4-2)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H2,11,12,13)
InChIKeySMKAAEFYCIGGEL-UHFFFAOYSA-N
XLogP0.31
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 60981042
2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride
CID 88693647
[[bis[[ethyl(phosphonomethyl)amino]-phosphonomethyl]amino]-[ethyl(phosphonomethyl)amino]methyl]phosphonic acid
CID 54490713
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
2-[methyl(phosphono)amino]butanoic acid
CID 175198290
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
CID 90023762
2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(phosphonomethyl)amino]butanoic acid?
The IUPAC name of 2-[ethyl(phosphonomethyl)amino]butanoic acid (CID 88684693) is 2-[ethyl(phosphonomethyl)amino]butanoic acid.
What is the SMILES notation for 2-[ethyl(phosphonomethyl)amino]butanoic acid?
The canonical SMILES for 2-[ethyl(phosphonomethyl)amino]butanoic acid is CCC(C(=O)O)N(CC)CP(=O)(O)O.
What is the InChIKey of 2-[ethyl(phosphonomethyl)amino]butanoic acid?
The InChIKey is SMKAAEFYCIGGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO5P/c1-3-6(7(9)10)8(4-2)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H2,11,12,13).
What are the key properties of 2-[ethyl(phosphonomethyl)amino]butanoic acid?
2-[ethyl(phosphonomethyl)amino]butanoic acid has a molecular weight of 225.18 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(phosphonomethyl)amino]butanoic acid is sourced from PubChem (CID 88684693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).