methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C15H29NO5 — CID 169042630

IUPACmethyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@H]([C@@H](C)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-10(20-14(2,3)4)11(12(17)19-9)16(8)13(18)21-15(5,6)7/h10-11H,1-9H3/t10-,11+/m1/s1
InChIKeyKTNFNVMZWHXQSB-MNOVXSKESA-N
MW303.40 g/mol
LogP2.60
Rot. Bonds4

About methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 169042630) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID169042630
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Namemethyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@H]([C@@H](C)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-10(20-14(2,3)4)11(12(17)19-9)16(8)13(18)21-15(5,6)7/h10-11H,1-9H3/t10-,11+/m1/s1
InChIKeyKTNFNVMZWHXQSB-MNOVXSKESA-N
XLogP2.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate with MolForge

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Related Compounds

methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
CID 129189325
methyl (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-tri(propan-2-yl)silyloxypentanoate
CID 11212614
tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
CID 87312675
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
dimethyl (2R,4S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193333
methyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate;hydrochloride
CID 53393715
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 125180456

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 169042630) is methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@H]([C@@H](C)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is KTNFNVMZWHXQSB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H29NO5/c1-10(20-14(2,3)4)11(12(17)19-9)16(8)13(18)21-15(5,6)7/h10-11H,1-9H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 303.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 169042630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).