(2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

C20H21Cl2N3O3 — CID 139491084

IUPAC(2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCc1cc(Cl)c(N[C@@H](CNC(=O)N[C@H]2CCc3ccccc32)C(=O)O)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O3/c1-11-8-14(21)18(15(22)9-11)24-17(19(26)27)10-23-20(28)25-16-7-6-12-4-2-3-5-13(12)16/h2-5,8-9,16-17,24H,6-7,10H2,1H3,(H,26,27)(H2,23,25,28)/t16-,17-/m0/s1
InChIKeyHVNYJAWXYSUBLC-IRXDYDNUSA-N
MW422.31 g/mol
LogP4.15
Rot. Bonds6

About (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

(2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 139491084) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
PubChem CID139491084
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name(2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCc1cc(Cl)c(N[C@@H](CNC(=O)N[C@H]2CCc3ccccc32)C(=O)O)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O3/c1-11-8-14(21)18(15(22)9-11)24-17(19(26)27)10-23-20(28)25-16-7-6-12-4-2-3-5-13(12)16/h2-5,8-9,16-17,24H,6-7,10H2,1H3,(H,26,27)(H2,23,25,28)/t16-,17-/m0/s1
InChIKeyHVNYJAWXYSUBLC-IRXDYDNUSA-N
XLogP4.15
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 139491084) is (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is Cc1cc(Cl)c(N[C@@H](CNC(=O)N[C@H]2CCc3ccccc32)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The InChIKey is HVNYJAWXYSUBLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-11-8-14(21)18(15(22)9-11)24-17(19(26)27)10-23-20(28)25-16-7-6-12-4-2-3-5-13(12)16/h2-5,8-9,16-17,24H,6-7,10H2,1H3,(H,26,27)(H2,23,25,28)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
(2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 422.31 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dichloro-4-methylanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 139491084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).