(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid

C13H25NO5 — CID 118197092

IUPAC(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CCO)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO5/c1-12(2,3)14(9(7-8-15)10(16)17)11(18)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyYAGCOCOIBQTWCI-VIFPVBQESA-N
MW275.34 g/mol
LogP1.86
Rot. Bonds4

About (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid

(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid (PubChem CID 118197092) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
PubChem CID118197092
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CCO)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25NO5/c1-12(2,3)14(9(7-8-15)10(16)17)11(18)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1
InChIKeyYAGCOCOIBQTWCI-VIFPVBQESA-N
XLogP1.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((Tert-butoxy)carbonyl)amino)-4-hydroxybutanoic acid
CID 4118627
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-hydroxybutanoic acid
CID 13066457
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
Boc-d-homoserine
CID 13066456
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437
4-tert-Butoxycarbonyl-1,4-oxazepane-5-carboxylic acid
CID 138112096
N-t-butyloxycarbonyl(boc)-aspartic acid
CID 129806183
(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid
CID 118624381
methyl (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoate
CID 118624527
Boc-N-methyl-L-threonine
CID 7010685
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 10467133
(2R,3S)-2-[tert-butoxycarbonyl-(methyl)-amino]-3-hydroxy-butanoic acid
CID 10681133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid (CID 118197092) is (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid is CC(C)(C)OC(=O)N([C@@H](CCO)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
The InChIKey is YAGCOCOIBQTWCI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H25NO5/c1-12(2,3)14(9(7-8-15)10(16)17)11(18)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid has a molecular weight of 275.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 118197092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).