3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid

C19H24N2O5 — CID 54003387

IUPAC3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H24N2O5/c1-11(2)7-12(9-17(22)23)18(24)21-16(19(25)26)8-13-10-20-15-6-4-3-5-14(13)15/h3-6,10-12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t12?,16-/m0/s1
InChIKeyKNEPNHFWWJMRQR-INSVYWFGSA-N
MW360.41 g/mol
LogP2.42
Rot. Bonds9

About 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid

3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid (PubChem CID 54003387) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
PubChem CID54003387
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H24N2O5/c1-11(2)7-12(9-17(22)23)18(24)21-16(19(25)26)8-13-10-20-15-6-4-3-5-14(13)15/h3-6,10-12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t12?,16-/m0/s1
InChIKeyKNEPNHFWWJMRQR-INSVYWFGSA-N
XLogP2.42
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67652101
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67652916
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486153
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248317
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid (CID 54003387) is 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is KNEPNHFWWJMRQR-INSVYWFGSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-11(2)7-12(9-17(22)23)18(24)21-16(19(25)26)8-13-10-20-15-6-4-3-5-14(13)15/h3-6,10-12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t12?,16-/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid?
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 360.41 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 54003387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).