dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate

C7H13NO4 — CID 171381659

IUPACdimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
SMILESCO[13C](=O)[13CH2][13CH2][13C@H](N)[13C](=O)OC
InChIInChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1/i3+1,4+1,5+1,6+1,7+1
InChIKeyYEJSPQZHMWGIGP-SZCGBHSDSA-N
MW180.15 g/mol
LogP-0.56
Rot. Bonds4

About dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate

dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate (PubChem CID 171381659) has the molecular formula C7H13NO4 and a molecular weight of 180.15 g/mol. Its IUPAC name is dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
PubChem CID171381659
Molecular FormulaC7H13NO4
Molecular Weight180.15 g/mol
Exact Mass180.10
IUPAC Namedimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
SMILESCO[13C](=O)[13CH2][13CH2][13C@H](N)[13C](=O)OC
InChIInChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1/i3+1,4+1,5+1,6+1,7+1
InChIKeyYEJSPQZHMWGIGP-SZCGBHSDSA-N
XLogP-0.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
methyl (2S)-2-amino-6-methyl-5-oxoheptanoate
CID 58666346
methyl 4-amino-4-bromobutanoate
CID 175158187
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 2-aminopentanoate
CID 533890
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
methyl (4S)-4-aminohexanoate
CID 130019319
5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
CID 135151670
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate?
The IUPAC name of dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate (CID 171381659) is dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate is CO[13C](=O)[13CH2][13CH2][13C@H](N)[13C](=O)OC.
What is the InChIKey of dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate?
The InChIKey is YEJSPQZHMWGIGP-SZCGBHSDSA-N. The full InChI is InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1/i3+1,4+1,5+1,6+1,7+1.
What are the key properties of dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate?
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate has a molecular weight of 180.15 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate is sourced from PubChem (CID 171381659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).