(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid

C13H24O4 — CID 15070778

IUPAC(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
SMILESCC[C@H](C)[C@H](C[C@H](C(=O)O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-,11-/m0/s1
InChIKeyANMSHEPZNSIGRK-NAKRPEOUSA-N
MW244.33 g/mol
LogP2.87
Rot. Bonds8

About (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid

(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid (PubChem CID 15070778) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
PubChem CID15070778
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
SMILESCC[C@H](C)[C@H](C[C@H](C(=O)O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-,11-/m0/s1
InChIKeyANMSHEPZNSIGRK-NAKRPEOUSA-N
XLogP2.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-propylpentanoic acid
CID 54305821
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
2-butan-2-ylpentadecanoic acid
CID 87442316
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
2,5-diethyl-3-methylhexanedioic acid
CID 173451438
2-butan-2-yloctanedioic acid
CID 54043997
2-(aminomethyl)-3-ethyl-4-methylhexanoic acid
CID 87760258
2-ethyl-3-methoxybutanoic acid
CID 54291806
2-butan-2-ylhept-6-enoic acid
CID 142563847
(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
CID 162101589
3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid?
The IUPAC name of (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid (CID 15070778) is (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid.
What is the SMILES notation for (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid?
The canonical SMILES for (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid is CC[C@H](C)[C@H](C[C@H](C(=O)O)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid?
The InChIKey is ANMSHEPZNSIGRK-NAKRPEOUSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid?
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid has a molecular weight of 244.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid is sourced from PubChem (CID 15070778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).