(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid

C25H27ClN2O8 — CID 137469838

IUPAC(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H27ClN2O8/c1-14(22(32)28-19(23(33)34)12-13-20(29)30)27-24(35)25(2,3)36-18-10-6-16(7-11-18)21(31)15-4-8-17(26)9-5-15/h4-11,14,19H,12-13H2,1-3H3,(H,27,35)(H,28,32)(H,29,30)(H,33,34)/t14-,19-/m0/s1
InChIKeyXOJAXNZATOJGNU-LIRRHRJNSA-N
MW518.95 g/mol
LogP2.67
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 137469838) has the molecular formula C25H27ClN2O8 and a molecular weight of 518.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
PubChem CID137469838
Molecular FormulaC25H27ClN2O8
Molecular Weight518.95 g/mol
Exact Mass518.15
IUPAC Name(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H27ClN2O8/c1-14(22(32)28-19(23(33)34)12-13-20(29)30)27-24(35)25(2,3)36-18-10-6-16(7-11-18)21(31)15-4-8-17(26)9-5-15/h4-11,14,19H,12-13H2,1-3H3,(H,27,35)(H,28,32)(H,29,30)(H,33,34)/t14-,19-/m0/s1
InChIKeyXOJAXNZATOJGNU-LIRRHRJNSA-N
XLogP2.67
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid
CID 137469840
(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]pentanoic acid
CID 107562859
2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid
CID 88710478
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 81063126
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 172564762
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 123781162
2-[[2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-methylpropanoyl]amino]pentanedioic acid
CID 22482942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid (CID 137469838) is (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid?
The InChIKey is XOJAXNZATOJGNU-LIRRHRJNSA-N. The full InChI is InChI=1S/C25H27ClN2O8/c1-14(22(32)28-19(23(33)34)12-13-20(29)30)27-24(35)25(2,3)36-18-10-6-16(7-11-18)21(31)15-4-8-17(26)9-5-15/h4-11,14,19H,12-13H2,1-3H3,(H,27,35)(H,28,32)(H,29,30)(H,33,34)/t14-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 518.95 g/mol, XLogP of 2.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 137469838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).