(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid

C22H29Cl2N3O4 — CID 139506049

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NC1CCC2(CCCCC2)CC1
InChIInChI=1S/C22H29Cl2N3O4/c23-15-5-4-6-16(24)18(15)19(28)27-17(20(29)30)13-25-21(31)26-14-7-11-22(12-8-14)9-2-1-3-10-22/h4-6,14,17H,1-3,7-13H2,(H,27,28)(H,29,30)(H2,25,26,31)/t17-/m0/s1
InChIKeyLRMMYGSLEHBCEL-KRWDZBQOSA-N
MW470.40 g/mol
LogP4.37
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid (PubChem CID 139506049) has the molecular formula C22H29Cl2N3O4 and a molecular weight of 470.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
PubChem CID139506049
Molecular FormulaC22H29Cl2N3O4
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NC1CCC2(CCCCC2)CC1
InChIInChI=1S/C22H29Cl2N3O4/c23-15-5-4-6-16(24)18(15)19(28)27-17(20(29)30)13-25-21(31)26-14-7-11-22(12-8-14)9-2-1-3-10-22/h4-6,14,17H,1-3,7-13H2,(H,27,28)(H,29,30)(H2,25,26,31)/t17-/m0/s1
InChIKeyLRMMYGSLEHBCEL-KRWDZBQOSA-N
XLogP4.37
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
CID 139491088
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
CID 139506026
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
CID 139490720
(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)propanoic acid
CID 139490884
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
CID 139506037
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 20814893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid (CID 139506049) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid is O=C(NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NC1CCC2(CCCCC2)CC1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid?
The InChIKey is LRMMYGSLEHBCEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29Cl2N3O4/c23-15-5-4-6-16(24)18(15)19(28)27-17(20(29)30)13-25-21(31)26-14-7-11-22(12-8-14)9-2-1-3-10-22/h4-6,14,17H,1-3,7-13H2,(H,27,28)(H,29,30)(H2,25,26,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid has a molecular weight of 470.40 g/mol, XLogP of 4.37, 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-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 139506049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).