(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid

C22H30N2O4 — CID 139679237

IUPAC(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid
SMILESCCCCC(=O)n1cc(C[C@H](NC(=O)CCC(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C22H30N2O4/c1-4-5-10-21(26)24-14-16(17-8-6-7-9-19(17)24)13-18(22(27)28)23-20(25)12-11-15(2)3/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyMZBLPQZDTKLYJJ-SFHVURJKSA-N
MW386.49 g/mol
LogP4.02
Rot. Bonds10

About (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid

(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid (PubChem CID 139679237) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid
PubChem CID139679237
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid
SMILESCCCCC(=O)n1cc(C[C@H](NC(=O)CCC(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C22H30N2O4/c1-4-5-10-21(26)24-14-16(17-8-6-7-9-19(17)24)13-18(22(27)28)23-20(25)12-11-15(2)3/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyMZBLPQZDTKLYJJ-SFHVURJKSA-N
XLogP4.02
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
CID 139679248
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]octadecan-1-one
CID 166138351
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
CID 166138506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid (CID 139679237) is (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid is CCCCC(=O)n1cc(C[C@H](NC(=O)CCC(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid?
The InChIKey is MZBLPQZDTKLYJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-5-10-21(26)24-14-16(17-8-6-7-9-19(17)24)13-18(22(27)28)23-20(25)12-11-15(2)3/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,23,25)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid?
(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid has a molecular weight of 386.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid is sourced from PubChem (CID 139679237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).