trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate

C15H24N3Na3O11P2 — CID 139706888

IUPACtrisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCN(C(P(=O)([O-])[O-])P(=O)([O-])O)CC1.[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O11P2.3Na/c1-8(2)7-9(16-12(19)10-11(29-10)14(21)22)13(20)17-3-5-18(6-4-17)15(30(23,24)25)31(26,27)28;;;/h8-11,15H,3-7H2,1-2H3,(H,16,19)(H,21,22)(H2,23,24,25)(H2,26,27,28);;;/q;3*+1/p-3/t9-,10-,11-;;;/m0.../s1
InChIKeyUCYHGUSSRDFPNT-HMIVIPKESA-K
MW553.29 g/mol
LogP-12.73
Rot. Bonds9

About trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate

trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate (PubChem CID 139706888) has the molecular formula C15H24N3Na3O11P2 and a molecular weight of 553.29 g/mol. Its IUPAC name is trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate.

Molecular Properties

Compound Nametrisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate
PubChem CID139706888
Molecular FormulaC15H24N3Na3O11P2
Molecular Weight553.29 g/mol
Exact Mass553.06
IUPAC Nametrisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCN(C(P(=O)([O-])[O-])P(=O)([O-])O)CC1.[Na+].[Na+].[Na+]
InChIInChI=1S/C15H27N3O11P2.3Na/c1-8(2)7-9(16-12(19)10-11(29-10)14(21)22)13(20)17-3-5-18(6-4-17)15(30(23,24)25)31(26,27)28;;;/h8-11,15H,3-7H2,1-2H3,(H,16,19)(H,21,22)(H2,23,24,25)(H2,26,27,28);;;/q;3*+1/p-3/t9-,10-,11-;;;/m0.../s1
InChIKeyUCYHGUSSRDFPNT-HMIVIPKESA-K
XLogP-12.73
TPSA226.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.29
LogP ≤ 5-12.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 57284051
(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737
sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 88679471
(2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069319
3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069240
sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711642
sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23696832
sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711643
ethyl 3-[[4-methyl-1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 57207049
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511

Frequently Asked Questions

What is the IUPAC name of trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate?
The IUPAC name of trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate (CID 139706888) is trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate.
What is the SMILES notation for trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate?
The canonical SMILES for trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate is CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCN(C(P(=O)([O-])[O-])P(=O)([O-])O)CC1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate?
The InChIKey is UCYHGUSSRDFPNT-HMIVIPKESA-K. The full InChI is InChI=1S/C15H27N3O11P2.3Na/c1-8(2)7-9(16-12(19)10-11(29-10)14(21)22)13(20)17-3-5-18(6-4-17)15(30(23,24)25)31(26,27)28;;;/h8-11,15H,3-7H2,1-2H3,(H,16,19)(H,21,22)(H2,23,24,25)(H2,26,27,28);;;/q;3*+1/p-3/t9-,10-,11-;;;/m0.../s1.
What are the key properties of trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate?
trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate has a molecular weight of 553.29 g/mol, XLogP of -12.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate is sourced from PubChem (CID 139706888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).