(2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid

C22H26N2O5 — CID 11350042

IUPAC(2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)Oc1cc(C(=O)N(C)C)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14(2)29-19-13-16(21(26)24(3)4)10-11-17(19)20(25)23-18(22(27)28)12-15-8-6-5-7-9-15/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyQBRQFIWZRIJTJG-SFHVURJKSA-N
MW398.46 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 11350042) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid
PubChem CID11350042
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)Oc1cc(C(=O)N(C)C)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14(2)29-19-13-16(21(26)24(3)4)10-11-17(19)20(25)23-18(22(27)28)12-15-8-6-5-7-9-15/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyQBRQFIWZRIJTJG-SFHVURJKSA-N
XLogP2.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid (CID 11350042) is (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid is CC(C)Oc1cc(C(=O)N(C)C)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is QBRQFIWZRIJTJG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)29-19-13-16(21(26)24(3)4)10-11-17(19)20(25)23-18(22(27)28)12-15-8-6-5-7-9-15/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylcarbamoyl)-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11350042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).