bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate

C12H24N2O5 — CID 175257594

IUPACbis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
SMILESC[C@H](N)CCOC(=O)CC(O)C(=O)OCC[C@H](C)N
InChIInChI=1S/C12H24N2O5/c1-8(13)3-5-18-11(16)7-10(15)12(17)19-6-4-9(2)14/h8-10,15H,3-7,13-14H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyPBABISOFUWZZMQ-XMCUXHSSSA-N
MW276.33 g/mol
LogP-0.70
Rot. Bonds9

About bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate

bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate (PubChem CID 175257594) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
PubChem CID175257594
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Namebis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
SMILESC[C@H](N)CCOC(=O)CC(O)C(=O)OCC[C@H](C)N
InChIInChI=1S/C12H24N2O5/c1-8(13)3-5-18-11(16)7-10(15)12(17)19-6-4-9(2)14/h8-10,15H,3-7,13-14H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyPBABISOFUWZZMQ-XMCUXHSSSA-N
XLogP-0.70
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
propyl 3-aminobutanoate
CID 43247954
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532
(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
CID 175727196
bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
CID 174957190
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020

Frequently Asked Questions

What is the IUPAC name of bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate?
The IUPAC name of bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate (CID 175257594) is bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate is C[C@H](N)CCOC(=O)CC(O)C(=O)OCC[C@H](C)N.
What is the InChIKey of bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate?
The InChIKey is PBABISOFUWZZMQ-XMCUXHSSSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-8(13)3-5-18-11(16)7-10(15)12(17)19-6-4-9(2)14/h8-10,15H,3-7,13-14H2,1-2H3/t8-,9-,10?/m0/s1.
What are the key properties of bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate?
bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate has a molecular weight of 276.33 g/mol, XLogP of -0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate is sourced from PubChem (CID 175257594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).