2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid

C23H27NO6 — CID 53360606

IUPAC2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO6/c1-16(2)13-19(24-23(28)29-15-18-11-7-4-8-12-18)22(27)30-20(21(25)26)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,28)(H,25,26)/t19-,20?/m0/s1
InChIKeyCRGSYEDBDAVGKC-XJDOXCRVSA-N
MW413.47 g/mol
LogP3.57
Rot. Bonds10

About 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid

2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid (PubChem CID 53360606) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
PubChem CID53360606
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO6/c1-16(2)13-19(24-23(28)29-15-18-11-7-4-8-12-18)22(27)30-20(21(25)26)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,28)(H,25,26)/t19-,20?/m0/s1
InChIKeyCRGSYEDBDAVGKC-XJDOXCRVSA-N
XLogP3.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate
CID 10700542
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid (CID 53360606) is 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid?
The InChIKey is CRGSYEDBDAVGKC-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H27NO6/c1-16(2)13-19(24-23(28)29-15-18-11-7-4-8-12-18)22(27)30-20(21(25)26)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,28)(H,25,26)/t19-,20?/m0/s1.
What are the key properties of 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid?
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 53360606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).