(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid

C7H15N2O6P — CID 21307978

IUPAC(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid
SMILESCC(CN[C@@H](CC(=O)O)C(N)=O)P(=O)(O)O
InChIInChI=1S/C7H15N2O6P/c1-4(16(13,14)15)3-9-5(7(8)12)2-6(10)11/h4-5,9H,2-3H2,1H3,(H2,8,12)(H,10,11)(H2,13,14,15)/t4?,5-/m0/s1
InChIKeyNQMUMHUOKKZZHF-AKGZTFGVSA-N
MW254.18 g/mol
LogP-1.53
Rot. Bonds7

About (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid

(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid (PubChem CID 21307978) has the molecular formula C7H15N2O6P and a molecular weight of 254.18 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid
PubChem CID21307978
Molecular FormulaC7H15N2O6P
Molecular Weight254.18 g/mol
Exact Mass254.07
IUPAC Name(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid
SMILESCC(CN[C@@H](CC(=O)O)C(N)=O)P(=O)(O)O
InChIInChI=1S/C7H15N2O6P/c1-4(16(13,14)15)3-9-5(7(8)12)2-6(10)11/h4-5,9H,2-3H2,1H3,(H2,8,12)(H,10,11)(H2,13,14,15)/t4?,5-/m0/s1
InChIKeyNQMUMHUOKKZZHF-AKGZTFGVSA-N
XLogP-1.53
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid (CID 21307978) is (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid is CC(CN[C@@H](CC(=O)O)C(N)=O)P(=O)(O)O.
What is the InChIKey of (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid?
The InChIKey is NQMUMHUOKKZZHF-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H15N2O6P/c1-4(16(13,14)15)3-9-5(7(8)12)2-6(10)11/h4-5,9H,2-3H2,1H3,(H2,8,12)(H,10,11)(H2,13,14,15)/t4?,5-/m0/s1.
What are the key properties of (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid?
(3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid has a molecular weight of 254.18 g/mol, XLogP of -1.53, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-4-oxo-3-(2-phosphonopropylamino)butanoic acid is sourced from PubChem (CID 21307978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).