tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate

C19H30N2O3 — CID 67989065

IUPACtert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30N2O3/c1-13(12-16(22)24-19(5,6)7)20-17(23)21-15-10-8-14(9-11-15)18(2,3)4/h8-11,13H,12H2,1-7H3,(H2,20,21,23)/t13-/m0/s1
InChIKeyCCVISCZLTIDKHE-ZDUSSCGKSA-N
MW334.46 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate

tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate (PubChem CID 67989065) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
PubChem CID67989065
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30N2O3/c1-13(12-16(22)24-19(5,6)7)20-17(23)21-15-10-8-14(9-11-15)18(2,3)4/h8-11,13H,12H2,1-7H3,(H2,20,21,23)/t13-/m0/s1
InChIKeyCCVISCZLTIDKHE-ZDUSSCGKSA-N
XLogP4.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
CID 141151716
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
CID 11323536
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373
3-[(4-ethylphenyl)carbamoylamino]butanoic acid
CID 61190715
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261
1-(4-tert-butylphenyl)-3-methoxyurea
CID 154930476
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate?
The IUPAC name of tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate (CID 67989065) is tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate is C[C@@H](CC(=O)OC(C)(C)C)NC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate?
The InChIKey is CCVISCZLTIDKHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(12-16(22)24-19(5,6)7)20-17(23)21-15-10-8-14(9-11-15)18(2,3)4/h8-11,13H,12H2,1-7H3,(H2,20,21,23)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate?
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate has a molecular weight of 334.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate is sourced from PubChem (CID 67989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).