(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid

C22H25ClN2O5 — CID 22814612

IUPAC(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid
SMILESCc1cccc(C)c1N(CCCC(=O)N[C@@H](CO)C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5/c1-14-5-3-6-15(2)20(14)25(21(28)16-8-10-17(23)11-9-16)12-4-7-19(27)24-18(13-26)22(29)30/h3,5-6,8-11,18,26H,4,7,12-13H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1
InChIKeyDPAHSJUXWKVDSO-SFHVURJKSA-N
MW432.90 g/mol
LogP2.95
Rot. Bonds9

About (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid

(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid (PubChem CID 22814612) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid
PubChem CID22814612
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid
SMILESCc1cccc(C)c1N(CCCC(=O)N[C@@H](CO)C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5/c1-14-5-3-6-15(2)20(14)25(21(28)16-8-10-17(23)11-9-16)12-4-7-19(27)24-18(13-26)22(29)30/h3,5-6,8-11,18,26H,4,7,12-13H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1
InChIKeyDPAHSJUXWKVDSO-SFHVURJKSA-N
XLogP2.95
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid (CID 22814612) is (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid is Cc1cccc(C)c1N(CCCC(=O)N[C@@H](CO)C(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid?
The InChIKey is DPAHSJUXWKVDSO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-14-5-3-6-15(2)20(14)25(21(28)16-8-10-17(23)11-9-16)12-4-7-19(27)24-18(13-26)22(29)30/h3,5-6,8-11,18,26H,4,7,12-13H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid?
(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid has a molecular weight of 432.90 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22814612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).