(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid

C10H21N2O6P — CID 46931731

IUPAC(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid
SMILESCCOP(=O)(CN[C@@H](CCC(=O)O)C(N)=O)OCC
InChIInChI=1S/C10H21N2O6P/c1-3-17-19(16,18-4-2)7-12-8(10(11)15)5-6-9(13)14/h8,12H,3-7H2,1-2H3,(H2,11,15)(H,13,14)/t8-/m0/s1
InChIKeyNFGNJNYHHHVIIV-QMMMGPOBSA-N
MW296.26 g/mol
LogP0.52
Rot. Bonds11

About (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid

(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid (PubChem CID 46931731) has the molecular formula C10H21N2O6P and a molecular weight of 296.26 g/mol. Its IUPAC name is (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid
PubChem CID46931731
Molecular FormulaC10H21N2O6P
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid
SMILESCCOP(=O)(CN[C@@H](CCC(=O)O)C(N)=O)OCC
InChIInChI=1S/C10H21N2O6P/c1-3-17-19(16,18-4-2)7-12-8(10(11)15)5-6-9(13)14/h8,12H,3-7H2,1-2H3,(H2,11,15)(H,13,14)/t8-/m0/s1
InChIKeyNFGNJNYHHHVIIV-QMMMGPOBSA-N
XLogP0.52
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-6-amino-2-(diethoxyphosphorylmethylamino)-5-hydroxyhexanoic acid
CID 87478703
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
[(1,5-diamino-1,5-dioxopentan-2-yl)amino]methylphosphonic acid
CID 23728613
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 87360410
(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 118965928
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
CID 46931399
4-[(1-amino-1-oxobutan-2-yl)amino]pentanoic acid
CID 87751829
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid (CID 46931731) is (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid is CCOP(=O)(CN[C@@H](CCC(=O)O)C(N)=O)OCC.
What is the InChIKey of (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid?
The InChIKey is NFGNJNYHHHVIIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N2O6P/c1-3-17-19(16,18-4-2)7-12-8(10(11)15)5-6-9(13)14/h8,12H,3-7H2,1-2H3,(H2,11,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid?
(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid has a molecular weight of 296.26 g/mol, XLogP of 0.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 46931731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).