methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate

C23H26N2O4 — CID 14152083

IUPACmethyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C23H26N2O4/c1-15(20-16(2)25(3)19-13-9-8-12-18(19)20)21(22(26)28-4)24-23(27)29-14-17-10-6-5-7-11-17/h5-13,15,21H,14H2,1-4H3,(H,24,27)/t15-,21-/m1/s1
InChIKeyISUQVJKBDXFUAE-QVKFZJNVSA-N
MW394.47 g/mol
LogP4.06
Rot. Bonds6

About methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate

methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 14152083) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID14152083
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C23H26N2O4/c1-15(20-16(2)25(3)19-13-9-8-12-18(19)20)21(22(26)28-4)24-23(27)29-14-17-10-6-5-7-11-17/h5-13,15,21H,14H2,1-4H3,(H,24,27)/t15-,21-/m1/s1
InChIKeyISUQVJKBDXFUAE-QVKFZJNVSA-N
XLogP4.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-3-(1-butyl-5-chloro-2-methylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
CID 14152071
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 14559463
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate (CID 14152083) is methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)c1c(C)n(C)c2ccccc12.
What is the InChIKey of methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ISUQVJKBDXFUAE-QVKFZJNVSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(20-16(2)25(3)19-13-9-8-12-18(19)20)21(22(26)28-4)24-23(27)29-14-17-10-6-5-7-11-17/h5-13,15,21H,14H2,1-4H3,(H,24,27)/t15-,21-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 394.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 14152083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).