disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C10H15NNa2O6 — CID 102136496

IUPACdisodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H17NO6.2Na/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13;;/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15);;/q;2*+1/p-2/t6-;;/m0../s1
InChIKeyJYDDQXTWQOGCAP-ILKKLZGPSA-L
MW291.21 g/mol
LogP-7.83
Rot. Bonds5

About disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 102136496) has the molecular formula C10H15NNa2O6 and a molecular weight of 291.21 g/mol. Its IUPAC name is disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID102136496
Molecular FormulaC10H15NNa2O6
Molecular Weight291.21 g/mol
Exact Mass291.07
IUPAC Namedisodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H17NO6.2Na/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13;;/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15);;/q;2*+1/p-2/t6-;;/m0../s1
InChIKeyJYDDQXTWQOGCAP-ILKKLZGPSA-L
XLogP-7.83
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-7.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015749
(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 34175460
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(2R)-5-amino-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 7077326
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 102136496) is disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is JYDDQXTWQOGCAP-ILKKLZGPSA-L. The full InChI is InChI=1S/C10H17NO6.2Na/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13;;/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15);;/q;2*+1/p-2/t6-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 291.21 g/mol, XLogP of -7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 102136496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).