ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate

C19H27N3O3S — CID 126483129

IUPACethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CCSC
InChIInChI=1S/C19H27N3O3S/c1-4-25-19(24)16(21-18(23)15(20)9-10-26-3)11-13-12-22(2)17-8-6-5-7-14(13)17/h5-8,12,15-16H,4,9-11,20H2,1-3H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyMGJILDWFUXXIKT-JKSUJKDBSA-N
MW377.51 g/mol
LogP1.85
Rot. Bonds9

About ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate

ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate (PubChem CID 126483129) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
PubChem CID126483129
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nameethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CCSC
InChIInChI=1S/C19H27N3O3S/c1-4-25-19(24)16(21-18(23)15(20)9-10-26-3)11-13-12-22(2)17-8-6-5-7-14(13)17/h5-8,12,15-16H,4,9-11,20H2,1-3H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyMGJILDWFUXXIKT-JKSUJKDBSA-N
XLogP1.85
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate 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

ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498930
ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 162305317
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium
CID 126483020
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
CID 164615812
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate (CID 126483129) is ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate is CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CCSC.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The InChIKey is MGJILDWFUXXIKT-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-25-19(24)16(21-18(23)15(20)9-10-26-3)11-13-12-22(2)17-8-6-5-7-14(13)17/h5-8,12,15-16H,4,9-11,20H2,1-3H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate has a molecular weight of 377.51 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 126483129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).