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

C20H28ClN3O3 — CID 126498916

IUPACethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](NCl)[C@@H](C)CC
InChIInChI=1S/C20H28ClN3O3/c1-5-13(3)18(23-21)19(25)22-16(20(26)27-6-2)11-14-12-24(4)17-10-8-7-9-15(14)17/h7-10,12-13,16,18,23H,5-6,11H2,1-4H3,(H,22,25)/t13-,16+,18-/m0/s1
InChIKeyDPODXRCUADKJOB-XCRHUMRWSA-N
MW393.92 g/mol
LogP2.93
Rot. Bonds9

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

ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate (PubChem CID 126498916) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
PubChem CID126498916
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Nameethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](NCl)[C@@H](C)CC
InChIInChI=1S/C20H28ClN3O3/c1-5-13(3)18(23-21)19(25)22-16(20(26)27-6-2)11-14-12-24(4)17-10-8-7-9-15(14)17/h7-10,12-13,16,18,23H,5-6,11H2,1-4H3,(H,22,25)/t13-,16+,18-/m0/s1
InChIKeyDPODXRCUADKJOB-XCRHUMRWSA-N
XLogP2.93
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate with MolForge

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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)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126483129
(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
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)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
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,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate (CID 126498916) is ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate is CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](NCl)[C@@H](C)CC.
What is the InChIKey of ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The InChIKey is DPODXRCUADKJOB-XCRHUMRWSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-5-13(3)18(23-21)19(25)22-16(20(26)27-6-2)11-14-12-24(4)17-10-8-7-9-15(14)17/h7-10,12-13,16,18,23H,5-6,11H2,1-4H3,(H,22,25)/t13-,16+,18-/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate has a molecular weight of 393.92 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 126498916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).