2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid

C22H35NO6 — CID 70074226

IUPAC2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
SMILESCC(C)(C)C(N)C(=O)O.CCCc1ccc(CC[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O4.C6H13NO2/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(19)20)10-11-15(17)18;1-6(2,3)4(7)5(8)9/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)(H,19,20);4H,7H2,1-3H3,(H,8,9)/t14-;/m0./s1
InChIKeyUCTBCCVPUBEOCZ-UQKRIMTDSA-N
MW409.52 g/mol
LogP3.58
Rot. Bonds10

About 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid

2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid (PubChem CID 70074226) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
PubChem CID70074226
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
SMILESCC(C)(C)C(N)C(=O)O.CCCc1ccc(CC[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O4.C6H13NO2/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(19)20)10-11-15(17)18;1-6(2,3)4(7)5(8)9/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)(H,19,20);4H,7H2,1-3H3,(H,8,9)/t14-;/m0./s1
InChIKeyUCTBCCVPUBEOCZ-UQKRIMTDSA-N
XLogP3.58
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70074227
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
CID 139457437
2-heptylpentanedioic acid
CID 18353896
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
icosane-1,3,7-tricarboxylic acid
CID 141268495
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
4-hydroxy-5-[(4-propylphenyl)methylamino]pentanoic acid
CID 115122682
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2,2-dimethyl-1-(4-propylphenyl)propan-1-amine
CID 43198125

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
The IUPAC name of 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid (CID 70074226) is 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid.
What is the SMILES notation for 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
The canonical SMILES for 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid is CC(C)(C)C(N)C(=O)O.CCCc1ccc(CC[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
The InChIKey is UCTBCCVPUBEOCZ-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22O4.C6H13NO2/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(19)20)10-11-15(17)18;1-6(2,3)4(7)5(8)9/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)(H,19,20);4H,7H2,1-3H3,(H,8,9)/t14-;/m0./s1.
What are the key properties of 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid has a molecular weight of 409.52 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid is sourced from PubChem (CID 70074226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).