methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate

C24H37N3O7 — CID 561751

IUPACmethyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(C)O
InChIInChI=1S/C24H37N3O7/c1-14(2)12-18(23(31)33-6)25-22(30)20(16(5)28)26-21(29)19(15(3)4)27-24(32)34-13-17-10-8-7-9-11-17/h7-11,14-16,18-20,28H,12-13H2,1-6H3,(H,25,30)(H,26,29)(H,27,32)
InChIKeyTYZGLRVZJGQEAN-UHFFFAOYSA-N
MW479.57 g/mol
LogP1.51
Rot. Bonds12

About methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate

methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate (PubChem CID 561751) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
PubChem CID561751
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Namemethyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(C)O
InChIInChI=1S/C24H37N3O7/c1-14(2)12-18(23(31)33-6)25-22(30)20(16(5)28)26-21(29)19(15(3)4)27-24(32)34-13-17-10-8-7-9-11-17/h7-11,14-16,18-20,28H,12-13H2,1-6H3,(H,25,30)(H,26,29)(H,27,32)
InChIKeyTYZGLRVZJGQEAN-UHFFFAOYSA-N
XLogP1.51
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 131714420
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
CID 11801291
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate (CID 561751) is methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(C)O.
What is the InChIKey of methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate?
The InChIKey is TYZGLRVZJGQEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-14(2)12-18(23(31)33-6)25-22(30)20(16(5)28)26-21(29)19(15(3)4)27-24(32)34-13-17-10-8-7-9-11-17/h7-11,14-16,18-20,28H,12-13H2,1-6H3,(H,25,30)(H,26,29)(H,27,32).
What are the key properties of methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate?
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate has a molecular weight of 479.57 g/mol, XLogP of 1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 561751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).