3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

C23H43BN2O7 — CID 175729941

IUPAC3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(CCCB1OC(C)(C)C(C)(C)O1)CC(=O)O
InChIInChI=1S/C23H43BN2O7/c1-15(2)18(26-20(30)31-21(3,4)5)19(29)25-14-16(13-17(27)28)11-10-12-24-32-22(6,7)23(8,9)33-24/h15-16,18H,10-14H2,1-9H3,(H,25,29)(H,26,30)(H,27,28)/t16?,18-/m0/s1
InChIKeyFNQOZROGTICDTI-DAFXYXGESA-N
MW470.42 g/mol
LogP3.62
Rot. Bonds11

About 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (PubChem CID 175729941) has the molecular formula C23H43BN2O7 and a molecular weight of 470.42 g/mol. Its IUPAC name is 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
PubChem CID175729941
Molecular FormulaC23H43BN2O7
Molecular Weight470.42 g/mol
Exact Mass470.32
IUPAC Name3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(CCCB1OC(C)(C)C(C)(C)O1)CC(=O)O
InChIInChI=1S/C23H43BN2O7/c1-15(2)18(26-20(30)31-21(3,4)5)19(29)25-14-16(13-17(27)28)11-10-12-24-32-22(6,7)23(8,9)33-24/h15-16,18H,10-14H2,1-9H3,(H,25,29)(H,26,30)(H,27,28)/t16?,18-/m0/s1
InChIKeyFNQOZROGTICDTI-DAFXYXGESA-N
XLogP3.62
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid with MolForge

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Related Compounds

tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589049
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
tert-butyl (2S,3S)-2-acetamido-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167706309
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(phenylmethoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589037
tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
(4aS,5S,7aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-5,6-dicarboxylic acid
CID 174106370
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
(2R,4R)-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
CID 153335131
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 139358946
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86589156

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The IUPAC name of 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (CID 175729941) is 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.
What is the SMILES notation for 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The canonical SMILES for 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(CCCB1OC(C)(C)C(C)(C)O1)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The InChIKey is FNQOZROGTICDTI-DAFXYXGESA-N. The full InChI is InChI=1S/C23H43BN2O7/c1-15(2)18(26-20(30)31-21(3,4)5)19(29)25-14-16(13-17(27)28)11-10-12-24-32-22(6,7)23(8,9)33-24/h15-16,18H,10-14H2,1-9H3,(H,25,29)(H,26,30)(H,27,28)/t16?,18-/m0/s1.
What are the key properties of 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid has a molecular weight of 470.42 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is sourced from PubChem (CID 175729941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).