2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid

C18H26N2O2 — CID 174620908

IUPAC2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)(C)CCNC(CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C18H26N2O2/c1-18(2,3)10-11-19-16(17(21)22)9-8-13-12-20-15-7-5-4-6-14(13)15/h4-7,12,16,19-20H,8-11H2,1-3H3,(H,21,22)
InChIKeyXHEPAGIMROMBIN-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.58
Rot. Bonds7

About 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid

2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid (PubChem CID 174620908) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid
PubChem CID174620908
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)(C)CCNC(CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C18H26N2O2/c1-18(2,3)10-11-19-16(17(21)22)9-8-13-12-20-15-7-5-4-6-14(13)15/h4-7,12,16,19-20H,8-11H2,1-3H3,(H,21,22)
InChIKeyXHEPAGIMROMBIN-UHFFFAOYSA-N
XLogP3.58
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
3-(1H-indol-3-yl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]propanoic acid
CID 23179336
3-(4,4-dimethylpentyl)-1H-indole
CID 58756842
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 16585471
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid (CID 174620908) is 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid is CC(C)(C)CCNC(CCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is XHEPAGIMROMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)10-11-19-16(17(21)22)9-8-13-12-20-15-7-5-4-6-14(13)15/h4-7,12,16,19-20H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid?
2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 302.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 174620908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).