[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid

C9H17Cl2N2O5P — CID 158241330

IUPAC[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid
SMILESC[C@H](NC(=O)[C@H](CCl)CC(=O)[C@@H](N)CCl)P(=O)(O)O
InChIInChI=1S/C9H17Cl2N2O5P/c1-5(19(16,17)18)13-9(15)6(3-10)2-8(14)7(12)4-11/h5-7H,2-4,12H2,1H3,(H,13,15)(H2,16,17,18)/t5-,6+,7+/m1/s1
InChIKeyGFOOPOWOLGDXDO-VQVTYTSYSA-N
MW335.12 g/mol
LogP0.01
Rot. Bonds8

About [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid

[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid (PubChem CID 158241330) has the molecular formula C9H17Cl2N2O5P and a molecular weight of 335.12 g/mol. Its IUPAC name is [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid
PubChem CID158241330
Molecular FormulaC9H17Cl2N2O5P
Molecular Weight335.12 g/mol
Exact Mass334.03
IUPAC Name[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid
SMILESC[C@H](NC(=O)[C@H](CCl)CC(=O)[C@@H](N)CCl)P(=O)(O)O
InChIInChI=1S/C9H17Cl2N2O5P/c1-5(19(16,17)18)13-9(15)6(3-10)2-8(14)7(12)4-11/h5-7H,2-4,12H2,1H3,(H,13,15)(H2,16,17,18)/t5-,6+,7+/m1/s1
InChIKeyGFOOPOWOLGDXDO-VQVTYTSYSA-N
XLogP0.01
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid with MolForge

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Related Compounds

1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol
CID 144923636
1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
CID 12757031
[(1R)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 54524014
(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(1-phosphonoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 10450707
[(4S)-4-amino-1-[[(2S)-2-aminopropanoyl]amino]-3-oxoheptyl]phosphonic acid
CID 151888138
(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid
CID 159916620
3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid
CID 54114597
[(4S)-1,4-diamino-3-oxopentyl]phosphonic acid
CID 148549360
1-[[(2R)-2-aminopropanoyl]amino]propylphosphonic acid
CID 11820419
(2S)-2-amino-3-chloro-N-hydroxypropanamide;hydrochloride
CID 46919266
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342
[(1R)-1-[[(2S)-2-aminopropanoyl]amino]-1-deuterioethyl]phosphonic acid
CID 131888538

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid (CID 158241330) is [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid is C[C@H](NC(=O)[C@H](CCl)CC(=O)[C@@H](N)CCl)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid?
The InChIKey is GFOOPOWOLGDXDO-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H17Cl2N2O5P/c1-5(19(16,17)18)13-9(15)6(3-10)2-8(14)7(12)4-11/h5-7H,2-4,12H2,1H3,(H,13,15)(H2,16,17,18)/t5-,6+,7+/m1/s1.
What are the key properties of [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid?
[(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid has a molecular weight of 335.12 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R,5R)-5-amino-6-chloro-2-(chloromethyl)-4-oxohexanoyl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 158241330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).