(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride

C16H23ClN4O2 — CID 119956120

IUPAC(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
SMILESCCNC(=O)C(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C16H22N4O2.ClH/c1-3-18-15(21)10(2)20-16(22)13(17)8-11-9-19-14-7-5-4-6-12(11)14;/h4-7,9-10,13,19H,3,8,17H2,1-2H3,(H,18,21)(H,20,22);1H/t10?,13-;/m0./s1
InChIKeyBBZCJRNEVRIMOA-FOKUGOJKSA-N
MW338.84 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride

(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride (PubChem CID 119956120) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
PubChem CID119956120
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
SMILESCCNC(=O)C(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C16H22N4O2.ClH/c1-3-18-15(21)10(2)20-16(22)13(17)8-11-9-19-14-7-5-4-6-12(11)14;/h4-7,9-10,13,19H,3,8,17H2,1-2H3,(H,18,21)(H,20,22);1H/t10?,13-;/m0./s1
InChIKeyBBZCJRNEVRIMOA-FOKUGOJKSA-N
XLogP1.10
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943253
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 14410610
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
4-amino-2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]-4-oxobutanoic acid
CID 19942194
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19942365
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19942367
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 19943646
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride (CID 119956120) is (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride is CCNC(=O)C(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?
The InChIKey is BBZCJRNEVRIMOA-FOKUGOJKSA-N. The full InChI is InChI=1S/C16H22N4O2.ClH/c1-3-18-15(21)10(2)20-16(22)13(17)8-11-9-19-14-7-5-4-6-12(11)14;/h4-7,9-10,13,19H,3,8,17H2,1-2H3,(H,18,21)(H,20,22);1H/t10?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride?
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 119956120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).