(2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C20H21Cl2N3O5 — CID 70690012

IUPAC(2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESNC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C20H21Cl2N3O5/c21-14-3-1-4-15(22)17(14)18(26)25-16(19(27)28)11-12-5-7-13(8-6-12)30-10-2-9-24-20(23)29/h1,3-8,16H,2,9-11H2,(H,25,26)(H,27,28)(H3,23,24,29)/t16-/m0/s1
InChIKeyXTNCVSRPUAXOII-INIZCTEOSA-N
MW454.31 g/mol
LogP2.86
Rot. Bonds10

About (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 70690012) has the molecular formula C20H21Cl2N3O5 and a molecular weight of 454.31 g/mol. Its IUPAC name is (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID70690012
Molecular FormulaC20H21Cl2N3O5
Molecular Weight454.31 g/mol
Exact Mass453.09
IUPAC Name(2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESNC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C20H21Cl2N3O5/c21-14-3-1-4-15(22)17(14)18(26)25-16(19(27)28)11-12-5-7-13(8-6-12)30-10-2-9-24-20(23)29/h1,3-8,16H,2,9-11H2,(H,25,26)(H,27,28)(H3,23,24,29)/t16-/m0/s1
InChIKeyXTNCVSRPUAXOII-INIZCTEOSA-N
XLogP2.86
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-benzoylamino)-propionic acid
CID 9801270
(S)-2-(2-Chloro-benzoylamino)-3-(4-cyclohexylcarbamoyloxy-phenyl)-propionic acid
CID 9803540
(S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyloxy-phenyl)-propionic acid
CID 9822539
(S)-2-(2-Chloro-benzoylamino)-3-(4-phenethylcarbamoyloxy-phenyl)-propionic acid
CID 9912398
(S)-3-[4-(2,6-Dichloro-benzyloxy)-phenyl]-2-(2-diethylamino-3,4-dioxo-cyclobut-1-enylamino)-propionic acid
CID 23562835
4-(1-(2,4-Dichlorobenzylcarbamoyl)piperidin-4-yloxy)benzoic acid
CID 24825713
(S)-3-[4-(2,6-Dichloro-benzyloxy)-phenyl]-2-(3,4-dioxo-2-propylamino-cyclobut-1-enylamino)-propionic acid
CID 44266103
4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-carboxy-2-(2-chloro-benzoylamino)-ethyl]-phenyl ester
CID 44330629
N-(2-Chlorobenzoyl)-4-(2-methoxyphenyl)-L-phenylalanine
CID 44330660
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(4-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid
CID 44454580
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-fluoro-3-methylbenzoyl)azetidin-3-yl]oxyphenyl]propanoic acid
CID 57819421
O-2,6-Dichlorobenzyl-N-tert-butoxycarbonyl-L-tyrosine
CID 100125

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 70690012) is (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is NC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is XTNCVSRPUAXOII-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5/c21-14-3-1-4-15(22)17(14)18(26)25-16(19(27)28)11-12-5-7-13(8-6-12)30-10-2-9-24-20(23)29/h1,3-8,16H,2,9-11H2,(H,25,26)(H,27,28)(H3,23,24,29)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 454.31 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(carbamoylamino)propoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 70690012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).