methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate

C22H34N2O5 — CID 141146750

IUPACmethyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate
SMILES[2H]CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C22H34N2O5/c1-15(2)12-17(20(26)28-6)23-19(25)18(13-22(3,4)5)24-21(27)29-14-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3,(H,23,25)(H,24,27)/t17-,18-/m0/s1/i3D
InChIKeyOSYBHIWQEODJCP-MTQJJXONSA-N
MW407.53 g/mol
LogP3.42
Rot. Bonds9

About methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate (PubChem CID 141146750) has the molecular formula C22H34N2O5 and a molecular weight of 407.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate
PubChem CID141146750
Molecular FormulaC22H34N2O5
Molecular Weight407.53 g/mol
Exact Mass407.25
IUPAC Namemethyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate
SMILES[2H]CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C22H34N2O5/c1-15(2)12-17(20(26)28-6)23-19(25)18(13-22(3,4)5)24-21(27)29-14-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3,(H,23,25)(H,24,27)/t17-,18-/m0/s1/i3D
InChIKeyOSYBHIWQEODJCP-MTQJJXONSA-N
XLogP3.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 59906409
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate (CID 141146750) is methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate is [2H]CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate?
The InChIKey is OSYBHIWQEODJCP-MTQJJXONSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-15(2)12-17(20(26)28-6)23-19(25)18(13-22(3,4)5)24-21(27)29-14-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3,(H,23,25)(H,24,27)/t17-,18-/m0/s1/i3D.
What are the key properties of methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate has a molecular weight of 407.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 141146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).