propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate

C20H28N2O3 — CID 139679268

IUPACpropan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
SMILESCC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)C
InChIInChI=1S/C20H28N2O3/c1-13(2)9-10-19(23)22-18(20(24)25-14(3)4)11-15-12-21-17-8-6-5-7-16(15)17/h5-8,12-14,18,21H,9-11H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKeyGTUZVYVQFYFOOM-SFHVURJKSA-N
MW344.46 g/mol
LogP3.58
Rot. Bonds8

About propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate

propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate (PubChem CID 139679268) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
PubChem CID139679268
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namepropan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
SMILESCC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)C
InChIInChI=1S/C20H28N2O3/c1-13(2)9-10-19(23)22-18(20(24)25-14(3)4)11-15-12-21-17-8-6-5-7-16(15)17/h5-8,12-14,18,21H,9-11H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKeyGTUZVYVQFYFOOM-SFHVURJKSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
2-[[(4R)-4-amino-5-(3-methylbutan-2-yloxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550536
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
CID 140663136
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate?
The IUPAC name of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate (CID 139679268) is propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate.
What is the SMILES notation for propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate?
The canonical SMILES for propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate is CC(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate?
The InChIKey is GTUZVYVQFYFOOM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(2)9-10-19(23)22-18(20(24)25-14(3)4)11-15-12-21-17-8-6-5-7-16(15)17/h5-8,12-14,18,21H,9-11H2,1-4H3,(H,22,23)/t18-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate?
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate has a molecular weight of 344.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate is sourced from PubChem (CID 139679268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).