3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid

C20H35N3O7S — CID 3772662

IUPAC3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)O)CC1
InChIInChI=1S/C20H35N3O7S/c1-12(24)15(18(27)28)22-16(25)13-6-9-23(10-7-13)17(26)14(8-11-31-5)21-19(29)30-20(2,3)4/h12-15,24H,6-11H2,1-5H3,(H,21,29)(H,22,25)(H,27,28)
InChIKeyWTLDHYSXJIRVBI-UHFFFAOYSA-N
MW461.58 g/mol
LogP0.82
Rot. Bonds9

About 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid

3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 3772662) has the molecular formula C20H35N3O7S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
PubChem CID3772662
Molecular FormulaC20H35N3O7S
Molecular Weight461.58 g/mol
Exact Mass461.22
IUPAC Name3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)O)CC1
InChIInChI=1S/C20H35N3O7S/c1-12(24)15(18(27)28)22-16(25)13-6-9-23(10-7-13)17(26)14(8-11-31-5)21-19(29)30-20(2,3)4/h12-15,24H,6-11H2,1-5H3,(H,21,29)(H,22,25)(H,27,28)
InChIKeyWTLDHYSXJIRVBI-UHFFFAOYSA-N
XLogP0.82
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 663625
N-({1-[N-(tert-butoxycarbonyl)-L-methionyl]piperidin-4-yl}carbonyl)-L-valine
CID 664090
Ile-Met-Thr
CID 145456228
Met-Ile-Thr
CID 145456977
H-Ser-Gly-Met-Gly-Gly-Ile-Thr-OH
CID 156905823
Boc-Val-Cys(Me)-Ser-OMe
CID 102577363
Methyl 3-hydroxy-2-[[3-(2-methylbutan-2-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 89333347
2-methylpropyl N-[1-[[1-[(1-hydroxy-3-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 122432677
3-Hydroxy-2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]propanoic acid
CID 122432880
ethane;2-methylpropyl N-[1-[[1-[(1-hydroxy-3-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 144951099
Tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-lambda4-sulfane;methanol
CID 170970329
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 1742304

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 3772662) is 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid is CSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)O)C(C)O)CC1.
What is the InChIKey of 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is WTLDHYSXJIRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O7S/c1-12(24)15(18(27)28)22-16(25)13-6-9-23(10-7-13)17(26)14(8-11-31-5)21-19(29)30-20(2,3)4/h12-15,24H,6-11H2,1-5H3,(H,21,29)(H,22,25)(H,27,28).
What are the key properties of 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid?
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 461.58 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 3772662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).