methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate

C17H29NO7 — CID 57327500

IUPACmethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
SMILESCOC(=O)[C@H]([C@@H](C)CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-11(9-10-19)12(13(20)23-8)18(14(21)24-16(2,3)4)15(22)25-17(5,6)7/h10-12H,9H2,1-8H3/t11-,12-/m0/s1
InChIKeySZXXVVJQOOTHIX-RYUDHWBXSA-N
MW359.42 g/mol
LogP2.93
Rot. Bonds5

About methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate

methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate (PubChem CID 57327500) has the molecular formula C17H29NO7 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
PubChem CID57327500
Molecular FormulaC17H29NO7
Molecular Weight359.42 g/mol
Exact Mass359.19
IUPAC Namemethyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
SMILESCOC(=O)[C@H]([C@@H](C)CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-11(9-10-19)12(13(20)23-8)18(14(21)24-16(2,3)4)15(22)25-17(5,6)7/h10-12H,9H2,1-8H3/t11-,12-/m0/s1
InChIKeySZXXVVJQOOTHIX-RYUDHWBXSA-N
XLogP2.93
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
methyl (2S,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2S)-but-3-en-2-yl]oxypent-4-enoate
CID 56833986
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
CID 12003938
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 174593335
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 169042630
trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 125180456
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
methyl (2S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-6-nitrohexanoate
CID 11373137
potassium trifluoro-[[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 163342965

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate?
The IUPAC name of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate (CID 57327500) is methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate is COC(=O)[C@H]([C@@H](C)CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate?
The InChIKey is SZXXVVJQOOTHIX-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H29NO7/c1-11(9-10-19)12(13(20)23-8)18(14(21)24-16(2,3)4)15(22)25-17(5,6)7/h10-12H,9H2,1-8H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate?
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate has a molecular weight of 359.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 57327500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).