(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid

C21H23Cl2NO5 — CID 142141558

IUPAC(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(Cc1ccccc1Oc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C21H23Cl2NO5/c1-12(2)7-17(20(25)26)24-18(21(27)28)8-13-5-3-4-6-19(13)29-16-10-14(22)9-15(23)11-16/h3-6,9-12,17-18,24H,7-8H2,1-2H3,(H,25,26)(H,27,28)/t17-,18?/m0/s1
InChIKeyIUCDXHSEEAQJBL-ZENAZSQFSA-N
MW440.32 g/mol
LogP4.87
Rot. Bonds10

About (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 142141558) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID142141558
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(Cc1ccccc1Oc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C21H23Cl2NO5/c1-12(2)7-17(20(25)26)24-18(21(27)28)8-13-5-3-4-6-19(13)29-16-10-14(22)9-15(23)11-16/h3-6,9-12,17-18,24H,7-8H2,1-2H3,(H,25,26)(H,27,28)/t17-,18?/m0/s1
InChIKeyIUCDXHSEEAQJBL-ZENAZSQFSA-N
XLogP4.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 58632908
(2S)-2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361873
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 58633180
(2R)-4-methyl-2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119364391
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572931
2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573004
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-(2-methylpropoxy)-3-(2-phenoxyphenyl)propanoic acid
CID 133241431
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003
(2S)-2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 57102690
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633033
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid (CID 142141558) is (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(Cc1ccccc1Oc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is IUCDXHSEEAQJBL-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-12(2)7-17(20(25)26)24-18(21(27)28)8-13-5-3-4-6-19(13)29-16-10-14(22)9-15(23)11-16/h3-6,9-12,17-18,24H,7-8H2,1-2H3,(H,25,26)(H,27,28)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 440.32 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 142141558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).