methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate

C21H30N2O5 — CID 11090420

IUPACmethyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C1(O)CCCCC1)C(C)C
InChIInChI=1S/C21H30N2O5/c1-14(2)16(20(26)28-3)22-19(25)17(21(27)12-8-5-9-13-21)23-18(24)15-10-6-4-7-11-15/h4,6-7,10-11,14,16-17,27H,5,8-9,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16-,17-/m0/s1
InChIKeyKAOPIVIXAMDLLC-IRXDYDNUSA-N
MW390.48 g/mol
LogP1.79
Rot. Bonds7

About methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate (PubChem CID 11090420) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate
PubChem CID11090420
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C1(O)CCCCC1)C(C)C
InChIInChI=1S/C21H30N2O5/c1-14(2)16(20(26)28-3)22-19(25)17(21(27)12-8-5-9-13-21)23-18(24)15-10-6-4-7-11-15/h4,6-7,10-11,14,16-17,27H,5,8-9,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16-,17-/m0/s1
InChIKeyKAOPIVIXAMDLLC-IRXDYDNUSA-N
XLogP1.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
[2-(cyclohexylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925687
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate (CID 11090420) is methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C1(O)CCCCC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is KAOPIVIXAMDLLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)16(20(26)28-3)22-19(25)17(21(27)12-8-5-9-13-21)23-18(24)15-10-6-4-7-11-15/h4,6-7,10-11,14,16-17,27H,5,8-9,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 390.48 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-benzamido-2-(1-hydroxycyclohexyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11090420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).