[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate

C23H28N2O4 — CID 7805428

IUPAC[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)Nc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28N2O4/c1-16(21(27)17-10-12-18(13-11-17)23(2,3)4)29-20(26)14-15-24-22(28)25-19-8-6-5-7-9-19/h5-13,16H,14-15H2,1-4H3,(H2,24,25,28)/t16-/m1/s1
InChIKeyDUXRUVUZIWRWIX-MRXNPFEDSA-N
MW396.49 g/mol
LogP4.31
Rot. Bonds7

About [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate (PubChem CID 7805428) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
PubChem CID7805428
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)Nc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28N2O4/c1-16(21(27)17-10-12-18(13-11-17)23(2,3)4)29-20(26)14-15-24-22(28)25-19-8-6-5-7-9-19/h5-13,16H,14-15H2,1-4H3,(H2,24,25,28)/t16-/m1/s1
InChIKeyDUXRUVUZIWRWIX-MRXNPFEDSA-N
XLogP4.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7616735
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805323
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920750
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805410
(1-anilino-1-oxopropan-2-yl) 3-[(2-phenylacetyl)amino]propanoate
CID 46695851
2-methoxyethyl 3-(phenylcarbamoylamino)propanoate
CID 42242981
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate (CID 7805428) is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate is C[C@@H](OC(=O)CCNC(=O)Nc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
The InChIKey is DUXRUVUZIWRWIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16(21(27)17-10-12-18(13-11-17)23(2,3)4)29-20(26)14-15-24-22(28)25-19-8-6-5-7-9-19/h5-13,16H,14-15H2,1-4H3,(H2,24,25,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate has a molecular weight of 396.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 7805428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).