(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid

C21H23N3O6 — CID 54179329

IUPAC(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23N3O6/c25-18(12-23-21(29)30-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)28)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t17-/m1/s1
InChIKeyPARPWSYTROKYNG-QGZVFWFLSA-N
MW413.43 g/mol
LogP0.84
Rot. Bonds10

About (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid

(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 54179329) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
PubChem CID54179329
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23N3O6/c25-18(12-23-21(29)30-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)28)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t17-/m1/s1
InChIKeyPARPWSYTROKYNG-QGZVFWFLSA-N
XLogP0.84
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid (CID 54179329) is (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid?
The InChIKey is PARPWSYTROKYNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-18(12-23-21(29)30-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)28)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid?
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 413.43 g/mol, XLogP of 0.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 54179329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).