(3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid

C6H11N2O7P — CID 11957399

IUPAC(3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)CP(=O)(O)O
InChIInChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1
InChIKeyHCFYWDYKLQITSR-VKHMYHEASA-N
MW254.13 g/mol
LogP-2.39
Rot. Bonds6

About (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid

(3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid (PubChem CID 11957399) has the molecular formula C6H11N2O7P and a molecular weight of 254.13 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid
PubChem CID11957399
Molecular FormulaC6H11N2O7P
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Name(3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)CP(=O)(O)O
InChIInChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1
InChIKeyHCFYWDYKLQITSR-VKHMYHEASA-N
XLogP-2.39
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phosphonacetyl-L-aspartic acid
CID 39981
N-(Phosphonoacetyl)aspartic acid
CID 4312
Aspartylglycine
CID 151148
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
4-Amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid
CID 16725560
4-Amino-4-oxo-2-[(2-phosphonoacetyl)amino]butanoic acid
CID 19741689
N-[2-(Hydroxyphosphinyl)acetyl]-L-aspartic acid
CID 25195299
2-Amino-4-oxo-4-(phosphonomethylamino)butanoic acid
CID 14622157
(S)-3-Amino-N-((S)-1-carbamoyl-ethyl)-succinamic acid
CID 44398529
(3S)-3-carbamoyl-3-acetamidopropanoic acid
CID 7019845
N~2~-(Phosphonoacetyl)-L-Asparagine
CID 16750041
4-(2-Aminopropanoylamino)-4-phosphonobutanoic acid
CID 44310468

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid (CID 11957399) is (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)CP(=O)(O)O.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid?
The InChIKey is HCFYWDYKLQITSR-VKHMYHEASA-N. The full InChI is InChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1.
What are the key properties of (3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid?
(3S)-4-amino-4-oxo-3-[(2-phosphonoacetyl)amino]butanoic acid has a molecular weight of 254.13 g/mol, XLogP of -2.39, 6 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-phosphonoacetyl)amino]butanoic acid is sourced from PubChem (CID 11957399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).