methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate

C15H20N2O6 — CID 13372687

IUPACmethyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C15H20N2O6/c1-10(18)13(14(20)16-8-12(19)22-2)17-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3,(H,16,20)(H,17,21)/t10-,13+/m1/s1
InChIKeyKEECBQHBFOSQKF-MFKMUULPSA-N
MW324.33 g/mol
LogP-0.05
Rot. Bonds7

About methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate

methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate (PubChem CID 13372687) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
PubChem CID13372687
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namemethyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C15H20N2O6/c1-10(18)13(14(20)16-8-12(19)22-2)17-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3,(H,16,20)(H,17,21)/t10-,13+/m1/s1
InChIKeyKEECBQHBFOSQKF-MFKMUULPSA-N
XLogP-0.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate with MolForge

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Related Compounds

butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
benzyl N-[3-hydroxy-1-oxo-1-(3-oxopropylamino)butan-2-yl]carbamate
CID 20759879
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
methyl 2-[[(3S)-2-hydroxy-4-methyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]acetate
CID 101052206
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate (CID 13372687) is methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O.
What is the InChIKey of methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
The InChIKey is KEECBQHBFOSQKF-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-10(18)13(14(20)16-8-12(19)22-2)17-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3,(H,16,20)(H,17,21)/t10-,13+/m1/s1.
What are the key properties of methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate?
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate has a molecular weight of 324.33 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate is sourced from PubChem (CID 13372687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).