(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C20H20Cl2N4O5 — CID 27154407

IUPAC(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20Cl2N4O5/c21-14-7-6-13(9-15(14)22)25-20(31)24-10-17(27)23-11-18(28)26-16(19(29)30)8-12-4-2-1-3-5-12/h1-7,9,16H,8,10-11H2,(H,23,27)(H,26,28)(H,29,30)(H2,24,25,31)/t16-/m0/s1
InChIKeyPIEBFVZHSASCIV-INIZCTEOSA-N
MW467.31 g/mol
LogP2.04
Rot. Bonds9

About (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 27154407) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID27154407
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Name(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20Cl2N4O5/c21-14-7-6-13(9-15(14)22)25-20(31)24-10-17(27)23-11-18(28)26-16(19(29)30)8-12-4-2-1-3-5-12/h1-7,9,16H,8,10-11H2,(H,23,27)(H,26,28)(H,29,30)(H2,24,25,31)/t16-/m0/s1
InChIKeyPIEBFVZHSASCIV-INIZCTEOSA-N
XLogP2.04
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520515
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126563751
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 5144117
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2R)-2-[[2-[[2-(tert-butylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 167243280
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 27154407) is (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is O=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is PIEBFVZHSASCIV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c21-14-7-6-13(9-15(14)22)25-20(31)24-10-17(27)23-11-18(28)26-16(19(29)30)8-12-4-2-1-3-5-12/h1-7,9,16H,8,10-11H2,(H,23,27)(H,26,28)(H,29,30)(H2,24,25,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 467.31 g/mol, XLogP of 2.04, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 27154407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).