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

C19H26ClN3O3S — CID 126498930

IUPACethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCSC)NCl
InChIInChI=1S/C19H26ClN3O3S/c1-4-26-19(25)16(21-18(24)15(22-20)9-10-27-3)11-13-12-23(2)17-8-6-5-7-14(13)17/h5-8,12,15-16,22H,4,9-11H2,1-3H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyURBBTQIOYHNMTL-JKSUJKDBSA-N
MW411.96 g/mol
LogP2.63
Rot. Bonds10

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

ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate (PubChem CID 126498930) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
PubChem CID126498930
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Nameethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCSC)NCl
InChIInChI=1S/C19H26ClN3O3S/c1-4-26-19(25)16(21-18(24)15(22-20)9-10-27-3)11-13-12-23(2)17-8-6-5-7-14(13)17/h5-8,12,15-16,22H,4,9-11H2,1-3H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyURBBTQIOYHNMTL-JKSUJKDBSA-N
XLogP2.63
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126483129
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 162305317
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
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-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate
CID 126498949
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate (CID 126498930) is ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate is CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCSC)NCl.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The InChIKey is URBBTQIOYHNMTL-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-4-26-19(25)16(21-18(24)15(22-20)9-10-27-3)11-13-12-23(2)17-8-6-5-7-14(13)17/h5-8,12,15-16,22H,4,9-11H2,1-3H3,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate has a molecular weight of 411.96 g/mol, XLogP of 2.63, 10 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-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 126498930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).