(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C20H28N2O7 — CID 11036964

IUPAC(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O7/c1-13(21-19(27)29-20(2,3)4)17(24)22-15(18(25)26)10-11-16(23)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)/t13-,15+/m0/s1
InChIKeyOZFKECLMHVFMHE-DZGCQCFKSA-N
MW408.45 g/mol
LogP1.99
Rot. Bonds9

About (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 11036964) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID11036964
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O7/c1-13(21-19(27)29-20(2,3)4)17(24)22-15(18(25)26)10-11-16(23)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)/t13-,15+/m0/s1
InChIKeyOZFKECLMHVFMHE-DZGCQCFKSA-N
XLogP1.99
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid with MolForge

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Related Compounds

5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
CID 5250035
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 11036964) is (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is OZFKECLMHVFMHE-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-13(21-19(27)29-20(2,3)4)17(24)22-15(18(25)26)10-11-16(23)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)/t13-,15+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 408.45 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 11036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).