(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid

C21H28N2O5 — CID 159311517

IUPAC(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H28N2O5/c1-20(2,3)28-19(27)23-21(4,5)17(24)11-13(18(25)26)10-14-12-22-16-9-7-6-8-15(14)16/h6-9,12-13,22H,10-11H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyLCPMHPYKYHUYFS-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.67
Rot. Bonds7

About (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid

(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid (PubChem CID 159311517) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
PubChem CID159311517
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H28N2O5/c1-20(2,3)28-19(27)23-21(4,5)17(24)11-13(18(25)26)10-14-12-22-16-9-7-6-8-15(14)16/h6-9,12-13,22H,10-11H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyLCPMHPYKYHUYFS-UHFFFAOYSA-N
XLogP3.67
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid
CID 157337156
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid
CID 137427749
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
2-benzyl-3-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-methylamino]propanoic acid
CID 54411329
tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
CID 160543716
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The IUPAC name of (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid (CID 159311517) is (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid.
What is the SMILES notation for (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The canonical SMILES for (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
The InChIKey is LCPMHPYKYHUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2,3)28-19(27)23-21(4,5)17(24)11-13(18(25)26)10-14-12-22-16-9-7-6-8-15(14)16/h6-9,12-13,22H,10-11H2,1-5H3,(H,23,27)(H,25,26).
What are the key properties of (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid?
(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid has a molecular weight of 388.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid is sourced from PubChem (CID 159311517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).