(2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid

C22H31N3O7S — CID 122228236

IUPAC(2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid
SMILESCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)[C@@]1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H31N3O7S/c1-12(22(31)13-9-7-8-10-15(13)25(5)19(22)29)16(18(27)28)24-17(26)14(11-33-6)23-20(30)32-21(2,3)4/h7-10,12,14,16,31H,11H2,1-6H3,(H,23,30)(H,24,26)(H,27,28)/t12-,14+,16+,22+/m1/s1
InChIKeyCEFHGNSHTVJALO-GTOHQXLLSA-N
MW481.57 g/mol
LogP1.31
Rot. Bonds8

About (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid

(2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid (PubChem CID 122228236) has the molecular formula C22H31N3O7S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid
PubChem CID122228236
Molecular FormulaC22H31N3O7S
Molecular Weight481.57 g/mol
Exact Mass481.19
IUPAC Name(2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid
SMILESCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)[C@@]1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H31N3O7S/c1-12(22(31)13-9-7-8-10-15(13)25(5)19(22)29)16(18(27)28)24-17(26)14(11-33-6)23-20(30)32-21(2,3)4/h7-10,12,14,16,31H,11H2,1-6H3,(H,23,30)(H,24,26)(H,27,28)/t12-,14+,16+,22+/m1/s1
InChIKeyCEFHGNSHTVJALO-GTOHQXLLSA-N
XLogP1.31
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 132553653
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167760
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
methyl (2R)-3-bromo-2-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]propanoate
CID 102189808
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid (CID 122228236) is (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid is CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)[C@@]1(O)C(=O)N(C)c2ccccc21.
What is the InChIKey of (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid?
The InChIKey is CEFHGNSHTVJALO-GTOHQXLLSA-N. The full InChI is InChI=1S/C22H31N3O7S/c1-12(22(31)13-9-7-8-10-15(13)25(5)19(22)29)16(18(27)28)24-17(26)14(11-33-6)23-20(30)32-21(2,3)4/h7-10,12,14,16,31H,11H2,1-6H3,(H,23,30)(H,24,26)(H,27,28)/t12-,14+,16+,22+/m1/s1.
What are the key properties of (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid?
(2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid has a molecular weight of 481.57 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 122228236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).