(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid

C22H24N2O5 — CID 21344930

IUPAC(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C22H24N2O5/c1-3-17(23-22(28)29-13-15-9-5-4-6-10-15)20(25)24-18-12-8-7-11-16(18)14(2)19(24)21(26)27/h4-12,14,17,19H,3,13H2,1-2H3,(H,23,28)(H,26,27)/t14-,17+,19-/m1/s1
InChIKeySVGMDJFHQVCBIQ-DKSSEZFCSA-N
MW396.44 g/mol
LogP3.29
Rot. Bonds6

About (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid

(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 21344930) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID21344930
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C22H24N2O5/c1-3-17(23-22(28)29-13-15-9-5-4-6-10-15)20(25)24-18-12-8-7-11-16(18)14(2)19(24)21(26)27/h4-12,14,17,19H,3,13H2,1-2H3,(H,23,28)(H,26,27)/t14-,17+,19-/m1/s1
InChIKeySVGMDJFHQVCBIQ-DKSSEZFCSA-N
XLogP3.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
CID 70303720
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-[(2S)-1-(oxan-4-ylamino)-1-oxobutan-2-yl]carbamate
CID 118993050

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 21344930) is (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid is CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2[C@@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is SVGMDJFHQVCBIQ-DKSSEZFCSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-17(23-22(28)29-13-15-9-5-4-6-10-15)20(25)24-18-12-8-7-11-16(18)14(2)19(24)21(26)27/h4-12,14,17,19H,3,13H2,1-2H3,(H,23,28)(H,26,27)/t14-,17+,19-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 21344930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).