2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid

C20H28N2O3 — CID 139679248

IUPAC2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
SMILESCCCn1cc(CC(NC(=O)CCC(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C20H28N2O3/c1-4-11-22-13-15(16-7-5-6-8-18(16)22)12-17(20(24)25)21-19(23)10-9-14(2)3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyKCKOWBBSAWXENS-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.60
Rot. Bonds9

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

2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid (PubChem CID 139679248) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
PubChem CID139679248
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
SMILESCCCn1cc(CC(NC(=O)CCC(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C20H28N2O3/c1-4-11-22-13-15(16-7-5-6-8-18(16)22)12-17(20(24)25)21-19(23)10-9-14(2)3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyKCKOWBBSAWXENS-UHFFFAOYSA-N
XLogP3.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methylpentanoylamino)-3-(1-pentanoylindol-3-yl)propanoic acid
CID 139679237
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
CID 162143540
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
N-[1-(1-decylindol-3-yl)propan-2-yl]acetamide
CID 142212830
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid?
The IUPAC name of 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid (CID 139679248) is 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid?
The canonical SMILES for 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid is CCCn1cc(CC(NC(=O)CCC(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid?
The InChIKey is KCKOWBBSAWXENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-11-22-13-15(16-7-5-6-8-18(16)22)12-17(20(24)25)21-19(23)10-9-14(2)3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid?
2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid has a molecular weight of 344.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid is sourced from PubChem (CID 139679248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).