(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid

C19H23Cl2N3O4 — CID 151243521

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CC2(CCC2)C1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c20-12-3-1-4-13(21)15(12)16(25)24-14(17(26)27)10-23-18(28)22-9-11-7-19(8-11)5-2-6-19/h1,3-4,11,14H,2,5-10H2,(H,24,25)(H,26,27)(H2,22,23,28)/t14-/m0/s1
InChIKeyNQUTXACUEDJBMA-AWEZNQCLSA-N
MW428.32 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 151243521) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID151243521
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CC2(CCC2)C1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c20-12-3-1-4-13(21)15(12)16(25)24-14(17(26)27)10-23-18(28)22-9-11-7-19(8-11)5-2-6-19/h1,3-4,11,14H,2,5-10H2,(H,24,25)(H,26,27)(H2,22,23,28)/t14-/m0/s1
InChIKeyNQUTXACUEDJBMA-AWEZNQCLSA-N
XLogP3.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
CID 139506026
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554
(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-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
CID 139506037
(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
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68819267
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
2-cyclopropyl-2-[(2,6-dichlorobenzoyl)amino]acetic acid
CID 62694940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid (CID 151243521) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid is O=C(NCC1CC2(CCC2)C1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is NQUTXACUEDJBMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c20-12-3-1-4-13(21)15(12)16(25)24-14(17(26)27)10-23-18(28)22-9-11-7-19(8-11)5-2-6-19/h1,3-4,11,14H,2,5-10H2,(H,24,25)(H,26,27)(H2,22,23,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 428.32 g/mol, XLogP of 3.06, 7 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[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 151243521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).