methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate

C18H26N2O6 — CID 4100748

IUPACmethyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-12(2)9-14(16(22)19-15(10-21)17(23)25-3)20-18(24)26-11-13-7-5-4-6-8-13/h4-8,12,14-15,21H,9-11H2,1-3H3,(H,19,22)(H,20,24)
InChIKeyARUNVSBGKCAFKZ-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.98
Rot. Bonds9

About methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate

methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate (PubChem CID 4100748) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
PubChem CID4100748
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Namemethyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-12(2)9-14(16(22)19-15(10-21)17(23)25-3)20-18(24)26-11-13-7-5-4-6-8-13/h4-8,12,14-15,21H,9-11H2,1-3H3,(H,19,22)(H,20,24)
InChIKeyARUNVSBGKCAFKZ-UHFFFAOYSA-N
XLogP0.98
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
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 (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate (CID 4100748) is methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate is COC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
The InChIKey is ARUNVSBGKCAFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-12(2)9-14(16(22)19-15(10-21)17(23)25-3)20-18(24)26-11-13-7-5-4-6-8-13/h4-8,12,14-15,21H,9-11H2,1-3H3,(H,19,22)(H,20,24).
What are the key properties of methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate?
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate has a molecular weight of 366.41 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate is sourced from PubChem (CID 4100748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).