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

C17H32N2O5 — CID 129189325

IUPACmethyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-11(18(8)15(22)24-17(5,6)7)13(20)19(9)12(14(21)23-10)16(2,3)4/h11-12H,1-10H3/t11-,12-/m1/s1
InChIKeyBNRJJNOJAZXRQN-VXGBXAGGSA-N
MW344.45 g/mol
LogP2.29
Rot. Bonds4

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

methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate (PubChem CID 129189325) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
PubChem CID129189325
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-11(18(8)15(22)24-17(5,6)7)13(20)19(9)12(14(21)23-10)16(2,3)4/h11-12H,1-10H3/t11-,12-/m1/s1
InChIKeyBNRJJNOJAZXRQN-VXGBXAGGSA-N
XLogP2.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
tert-butyl N-[(2R)-1-[[(3S)-1-hydroxy-2,2-dimethyl-4-oxopentan-3-yl]-methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 121323803
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 169042630
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175398441
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
CID 177044855
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156
tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
CID 163994359
tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
CID 87312675

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate (CID 129189325) is methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate is COC(=O)[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate?
The InChIKey is BNRJJNOJAZXRQN-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-11(18(8)15(22)24-17(5,6)7)13(20)19(9)12(14(21)23-10)16(2,3)4/h11-12H,1-10H3/t11-,12-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate has a molecular weight of 344.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 129189325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).