2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid

C20H30N2O5 — CID 14256958

IUPAC2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-6-13(2)16(22-19(26)27-20(3,4)5)17(23)21-15(18(24)25)12-14-10-8-7-9-11-14/h7-11,13,15-16H,6,12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyRYBROLGOUFGUSR-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.74
Rot. Bonds8

About 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid

2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 14256958) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID14256958
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-6-13(2)16(22-19(26)27-20(3,4)5)17(23)21-15(18(24)25)12-14-10-8-7-9-11-14/h7-11,13,15-16H,6,12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyRYBROLGOUFGUSR-UHFFFAOYSA-N
XLogP2.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14278785
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid (CID 14256958) is 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is RYBROLGOUFGUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-6-13(2)16(22-19(26)27-20(3,4)5)17(23)21-15(18(24)25)12-14-10-8-7-9-11-14/h7-11,13,15-16H,6,12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid?
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 14256958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).