methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate

C19H27N3O7 — CID 101052206

IUPACmethyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C19H27N3O7/c1-12(2)16(17(25)18(26)20-10-15(24)28-3)22-14(23)9-21-19(27)29-11-13-7-5-4-6-8-13/h4-8,12,16-17,25H,9-11H2,1-3H3,(H,20,26)(H,21,27)(H,22,23)/t16-,17?/m0/s1
InChIKeySAWBQCJTAJVBOP-BHWOMJMDSA-N
MW409.44 g/mol
LogP-0.30
Rot. Bonds10

About methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate

methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate (PubChem CID 101052206) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate
PubChem CID101052206
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Namemethyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C19H27N3O7/c1-12(2)16(17(25)18(26)20-10-15(24)28-3)22-14(23)9-21-19(27)29-11-13-7-5-4-6-8-13/h4-8,12,16-17,25H,9-11H2,1-3H3,(H,20,26)(H,21,27)(H,22,23)/t16-,17?/m0/s1
InChIKeySAWBQCJTAJVBOP-BHWOMJMDSA-N
XLogP-0.30
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate (CID 101052206) is methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate is COC(=O)CNC(=O)C(O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate?
The InChIKey is SAWBQCJTAJVBOP-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-12(2)16(17(25)18(26)20-10-15(24)28-3)22-14(23)9-21-19(27)29-11-13-7-5-4-6-8-13/h4-8,12,16-17,25H,9-11H2,1-3H3,(H,20,26)(H,21,27)(H,22,23)/t16-,17?/m0/s1.
What are the key properties of methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate?
methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate has a molecular weight of 409.44 g/mol, XLogP of -0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 101052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).