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

C27H29ClN2O10 — CID 137469840

IUPAC(2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C27H29ClN2O10/c1-15(24(35)30-20(25(36)37)12-13-22(32)33)29-21(31)14-39-26(38)27(2,3)40-19-10-6-17(7-11-19)23(34)16-4-8-18(28)9-5-16/h4-11,15,20H,12-14H2,1-3H3,(H,29,31)(H,30,35)(H,32,33)(H,36,37)/t15-,20-/m0/s1
InChIKeyZVHDEQPRURGXGD-YWZLYKJASA-N
MW576.99 g/mol
LogP2.21
Rot. Bonds14

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

(2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 137469840) has the molecular formula C27H29ClN2O10 and a molecular weight of 576.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid
PubChem CID137469840
Molecular FormulaC27H29ClN2O10
Molecular Weight576.99 g/mol
Exact Mass576.15
IUPAC Name(2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid
SMILESC[C@H](NC(=O)COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C27H29ClN2O10/c1-15(24(35)30-20(25(36)37)12-13-22(32)33)29-21(31)14-39-26(38)27(2,3)40-19-10-6-17(7-11-19)23(34)16-4-8-18(28)9-5-16/h4-11,15,20H,12-14H2,1-3H3,(H,29,31)(H,30,35)(H,32,33)(H,36,37)/t15-,20-/m0/s1
InChIKeyZVHDEQPRURGXGD-YWZLYKJASA-N
XLogP2.21
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.99
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 137469838
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762853
(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]pentanoic acid
CID 107562859
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
CID 71696337
2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid
CID 88710478
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 9200072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid (CID 137469840) is (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid is C[C@H](NC(=O)COC(=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-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid?
The InChIKey is ZVHDEQPRURGXGD-YWZLYKJASA-N. The full InChI is InChI=1S/C27H29ClN2O10/c1-15(24(35)30-20(25(36)37)12-13-22(32)33)29-21(31)14-39-26(38)27(2,3)40-19-10-6-17(7-11-19)23(34)16-4-8-18(28)9-5-16/h4-11,15,20H,12-14H2,1-3H3,(H,29,31)(H,30,35)(H,32,33)(H,36,37)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 576.99 g/mol, XLogP of 2.21, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyacetyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 137469840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).