2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

C23H28N2O6 — CID 22843570

IUPAC2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
SMILESCC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H28N2O6/c1-16(2)14-30-21(22(27)28)25-20(26)19(13-17-9-5-3-6-10-17)24-23(29)31-15-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t19-,21?/m0/s1
InChIKeyWAQGDXGOBGJVFV-ZQRQZVKFSA-N
MW428.49 g/mol
LogP2.72
Rot. Bonds11

About 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (PubChem CID 22843570) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
PubChem CID22843570
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
SMILESCC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H28N2O6/c1-16(2)14-30-21(22(27)28)25-20(26)19(13-17-9-5-3-6-10-17)24-23(29)31-15-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t19-,21?/m0/s1
InChIKeyWAQGDXGOBGJVFV-ZQRQZVKFSA-N
XLogP2.72
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 11123993
(2S)-3-oxo-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 102188750
CID 67335724
CID 67335724
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (CID 22843570) is 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is CC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The InChIKey is WAQGDXGOBGJVFV-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-16(2)14-30-21(22(27)28)25-20(26)19(13-17-9-5-3-6-10-17)24-23(29)31-15-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t19-,21?/m0/s1.
What are the key properties of 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 22843570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).