(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate

C15H22N2O3 — CID 2430135

IUPAC(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate
SMILESC[C@H](NC(N)=O)C(=O)OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10(17-14(16)19)13(18)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8,10H,9H2,1-4H3,(H3,16,17,19)/t10-/m0/s1
InChIKeyDBYDCFOTFKHNGP-JTQLQIEISA-N
MW278.35 g/mol
LogP2.08
Rot. Bonds4

About (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate

(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate (PubChem CID 2430135) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate
PubChem CID2430135
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate
SMILESC[C@H](NC(N)=O)C(=O)OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10(17-14(16)19)13(18)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8,10H,9H2,1-4H3,(H3,16,17,19)/t10-/m0/s1
InChIKeyDBYDCFOTFKHNGP-JTQLQIEISA-N
XLogP2.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 2-(2,2-dimethylpropanoylamino)propanoate
CID 18209777
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
methyl (2R)-2-[[4-(acetyloxymethyl)benzoyl]amino]propanoate
CID 7996479
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645
(2-oxo-2-phenylmethoxyethyl) (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 134410908
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
[1-[2-(4-tert-butylbenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 24634948

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate?
The IUPAC name of (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate (CID 2430135) is (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate?
The canonical SMILES for (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate is C[C@H](NC(N)=O)C(=O)OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate?
The InChIKey is DBYDCFOTFKHNGP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(17-14(16)19)13(18)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8,10H,9H2,1-4H3,(H3,16,17,19)/t10-/m0/s1.
What are the key properties of (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate?
(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate is sourced from PubChem (CID 2430135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).