ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate

C16H21N3O3 — CID 124625330

IUPACethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C16H21N3O3/c1-4-22-15(20)10(2)11(3)18-16(21)19-13-5-6-14-12(9-13)7-8-17-14/h5-11,17H,4H2,1-3H3,(H2,18,19,21)/t10-,11+/m1/s1
InChIKeyGJWGHFZVKXSXPJ-MNOVXSKESA-N
MW303.36 g/mol
LogP2.88
Rot. Bonds5

About ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate

ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate (PubChem CID 124625330) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
PubChem CID124625330
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C16H21N3O3/c1-4-22-15(20)10(2)11(3)18-16(21)19-13-5-6-14-12(9-13)7-8-17-14/h5-11,17H,4H2,1-3H3,(H2,18,19,21)/t10-,11+/m1/s1
InChIKeyGJWGHFZVKXSXPJ-MNOVXSKESA-N
XLogP2.88
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxycarbonylamino-N-acetyltryptamine
CID 4284525
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 3393239
Tryptamine Isovalerate
CID 17905938
(R)-2-((S)-4-(2-(1H-indol-3-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid
CID 49864364
(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanamide
CID 56664782
(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(propan-2-ylcarbamoylamino)pentanamide
CID 56678398
N-(indole-3-butanoyl)-L-homoserine lactone
CID 11536540
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 122189333
1-cyclohexyl-3-(1H-indol-5-yl)urea
CID 58973020
N-Dodecyl-N'-1H-indol-5-ylurea
CID 58973022
Nipecotic acid, 1-(3-indolylmethyl)-, ethyl ester
CID 58565
Acetic acid--1-(1H-indol-3-yl)propan-2-amine (1/1)
CID 21194

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate (CID 124625330) is ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate is CCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1ccc2[nH]ccc2c1.
What is the InChIKey of ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate?
The InChIKey is GJWGHFZVKXSXPJ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-22-15(20)10(2)11(3)18-16(21)19-13-5-6-14-12(9-13)7-8-17-14/h5-11,17H,4H2,1-3H3,(H2,18,19,21)/t10-,11+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate?
ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate has a molecular weight of 303.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate is sourced from PubChem (CID 124625330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).