methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid

C26H37N3O9 — CID 123966453

IUPACmethyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid
SMILESCCCC(C)c1nc(C(=O)O)co1.CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C17H24N2O6.C9H13NO3/c1-3-7-13(15(21)18-14(10-20)16(22)24-2)19-17(23)25-11-12-8-5-4-6-9-12;1-3-4-6(2)8-10-7(5-13-8)9(11)12/h4-6,8-9,13-14,20H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,23);5-6H,3-4H2,1-2H3,(H,11,12)/t13-,14?;/m0./s1
InChIKeyBLZYTTLVZQXXCB-GPFYXIAXSA-N
MW535.59 g/mol
LogP3.01
Rot. Bonds13

About methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid

methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid (PubChem CID 123966453) has the molecular formula C26H37N3O9 and a molecular weight of 535.59 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid
PubChem CID123966453
Molecular FormulaC26H37N3O9
Molecular Weight535.59 g/mol
Exact Mass535.25
IUPAC Namemethyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid
SMILESCCCC(C)c1nc(C(=O)O)co1.CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C17H24N2O6.C9H13NO3/c1-3-7-13(15(21)18-14(10-20)16(22)24-2)19-17(23)25-11-12-8-5-4-6-9-12;1-3-4-6(2)8-10-7(5-13-8)9(11)12/h4-6,8-9,13-14,20H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,23);5-6H,3-4H2,1-2H3,(H,11,12)/t13-,14?;/m0./s1
InChIKeyBLZYTTLVZQXXCB-GPFYXIAXSA-N
XLogP3.01
TPSA177.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 18711713
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 161037098
methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
CID 59070128
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid (CID 123966453) is methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid is CCCC(C)c1nc(C(=O)O)co1.CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid?
The InChIKey is BLZYTTLVZQXXCB-GPFYXIAXSA-N. The full InChI is InChI=1S/C17H24N2O6.C9H13NO3/c1-3-7-13(15(21)18-14(10-20)16(22)24-2)19-17(23)25-11-12-8-5-4-6-9-12;1-3-4-6(2)8-10-7(5-13-8)9(11)12/h4-6,8-9,13-14,20H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,23);5-6H,3-4H2,1-2H3,(H,11,12)/t13-,14?;/m0./s1.
What are the key properties of methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid?
methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid has a molecular weight of 535.59 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 123966453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).