(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate

C21H25NO4 — CID 141165166

IUPAC(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCCC(C)c1ccccc1OC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-4-15(2)18-12-8-9-13-19(18)26-20(23)16(3)22-21(24)25-14-17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,22,24)
InChIKeyDIZMIWCWQJBWSR-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.42
Rot. Bonds7

About (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate

(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 141165166) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID141165166
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCCC(C)c1ccccc1OC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-4-15(2)18-12-8-9-13-19(18)26-20(23)16(3)22-21(24)25-14-17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,22,24)
InChIKeyDIZMIWCWQJBWSR-UHFFFAOYSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935783
3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173276498
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate (CID 141165166) is (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate is CCC(C)c1ccccc1OC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is DIZMIWCWQJBWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-15(2)18-12-8-9-13-19(18)26-20(23)16(3)22-21(24)25-14-17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,22,24).
What are the key properties of (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate?
(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 355.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 141165166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).