methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C13H25NO4 — CID 11448318

IUPACmethyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4/c1-8(2)10(9(3)11(15)17-7)14-12(16)18-13(4,5)6/h8-10H,1-7H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyLLIRGAMWGANOJB-UWVGGRQHSA-N
MW259.35 g/mol
LogP2.34
Rot. Bonds4

About methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11448318) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11448318
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO4/c1-8(2)10(9(3)11(15)17-7)14-12(16)18-13(4,5)6/h8-10H,1-7H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyLLIRGAMWGANOJB-UWVGGRQHSA-N
XLogP2.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Boc-L-beta-homovaline
CID 2761559
N-(tert-Butoxycarbonyl)-L-leucine methyl ester
CID 10879384
methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
CID 46937089
(S)-tert-butyl (4-methyl-1-oxopentan-3-yl)carbamate
CID 11053054
(3R,4S)-3-(((tert-butoxy)carbonyl)amino)-4-methylhexanoic acid
CID 11096867
3-(((Tert-butoxy)carbonyl)amino)-4-methylpentanoic acid
CID 4413769
(3S)-3-{[(tert-butoxy)carbonyl]amino}pentanoic acid
CID 12070949
(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid
CID 2761526
(3R)-3-{[(tert-butoxy)carbonyl]amino}pentanoic acid
CID 7018882
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
CID 7022303
2-((((Tert-butoxy)carbonyl)amino)methyl)-4-methylpentanoic acid
CID 12112523
3-tert-Butoxycarbonylamino-pentanoic acid
CID 17039380

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11448318) is methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is LLIRGAMWGANOJB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25NO4/c1-8(2)10(9(3)11(15)17-7)14-12(16)18-13(4,5)6/h8-10H,1-7H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 259.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11448318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).